Crystallography Open Database

Information card for entry 7249118

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Coordinates	7249118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 O2
Calculated formula	C20 H14 O2
Title of publication	On the importance of low-frequency modes in predicting pressure-induced phase transitions
Authors of publication	Hoser, Anna A.; Zwolenik, Aleksandra; Makal, Anna Maria
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2024
a	8.1203 ± 0.0001 Å
b	23.1408 ± 0.0004 Å
c	7.5624 ± 0.0001 Å
α	90°
β	95.196 ± 0.001°
γ	90°
Cell volume	1415.21 ± 0.04 Å³
Cell temperature	280 ± 0.1 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.1839
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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