A crystal structure prediction enigma solved: the gallic acid monohydrate system - surprises at 10 K

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Standard

A crystal structure prediction enigma solved : the gallic acid monohydrate system - surprises at 10 K. / Hoser, Anna Agnieszka; Sovago, Ioana; Lanzac, A.; Madsen, Anders Østergaard.

In: Chemical Communications, Vol. 53, No. 5, 2017, p. 925-928.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Hoser, AA, Sovago, I, Lanzac, A & Madsen, AØ 2017, 'A crystal structure prediction enigma solved: the gallic acid monohydrate system - surprises at 10 K', Chemical Communications, vol. 53, no. 5, pp. 925-928. https://doi.org/10.1039/c6cc06799a

APA

Hoser, A. A., Sovago, I., Lanzac, A., & Madsen, A. Ø. (2017). A crystal structure prediction enigma solved: the gallic acid monohydrate system - surprises at 10 K. Chemical Communications, 53(5), 925-928. https://doi.org/10.1039/c6cc06799a

Vancouver

Hoser AA, Sovago I, Lanzac A, Madsen AØ. A crystal structure prediction enigma solved: the gallic acid monohydrate system - surprises at 10 K. Chemical Communications. 2017;53(5):925-928. https://doi.org/10.1039/c6cc06799a

Author

Hoser, Anna Agnieszka ; Sovago, Ioana ; Lanzac, A. ; Madsen, Anders Østergaard. / A crystal structure prediction enigma solved : the gallic acid monohydrate system - surprises at 10 K. In: Chemical Communications. 2017 ; Vol. 53, No. 5. pp. 925-928.

Bibtex

@article{8a9b37e5fad440f79ee491ce06bcc0fe,
title = "A crystal structure prediction enigma solved: the gallic acid monohydrate system - surprises at 10 K",
abstract = "The seemingly unpredictable structure of gallic acid monohydrate form IV has been investigated using accurate X-ray diffraction measurements at temperatures of 10 and 123 K. The measurements demonstrate that the structure is commensurately modulated at 10 K and disordered at higher temperatures. Aided by charge-density modeling and periodic DFT calculations we show that the disorder gives a substantial stabilization of the structure",
author = "Hoser, {Anna Agnieszka} and Ioana Sovago and A. Lanzac and Madsen, {Anders {\O}stergaard}",
year = "2017",
doi = "10.1039/c6cc06799a",
language = "English",
volume = "53",
pages = "925--928",
journal = "Chemical Communications",
issn = "1359-7345",
publisher = "Royal Society of Chemistry",
number = "5",

}

RIS

TY - JOUR

T1 - A crystal structure prediction enigma solved

T2 - the gallic acid monohydrate system - surprises at 10 K

AU - Hoser, Anna Agnieszka

AU - Sovago, Ioana

AU - Lanzac, A.

AU - Madsen, Anders Østergaard

PY - 2017

Y1 - 2017

N2 - The seemingly unpredictable structure of gallic acid monohydrate form IV has been investigated using accurate X-ray diffraction measurements at temperatures of 10 and 123 K. The measurements demonstrate that the structure is commensurately modulated at 10 K and disordered at higher temperatures. Aided by charge-density modeling and periodic DFT calculations we show that the disorder gives a substantial stabilization of the structure

AB - The seemingly unpredictable structure of gallic acid monohydrate form IV has been investigated using accurate X-ray diffraction measurements at temperatures of 10 and 123 K. The measurements demonstrate that the structure is commensurately modulated at 10 K and disordered at higher temperatures. Aided by charge-density modeling and periodic DFT calculations we show that the disorder gives a substantial stabilization of the structure

U2 - 10.1039/c6cc06799a

DO - 10.1039/c6cc06799a

M3 - Journal article

C2 - 28008442

VL - 53

SP - 925

EP - 928

JO - Chemical Communications

JF - Chemical Communications

SN - 1359-7345

IS - 5

ER -

ID: 176366803