Crystallography Open Database

Information card for entry 7247791

Preview

Coordinates	7247791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 O2
Calculated formula	C15 H12 O2
SMILES	O/C(c1ccccc1)=C\C(=O)c1ccccc1
Title of publication	Insight into polymorphism in weakly polar systems using favorable connection motifs
Authors of publication	Liu, Yumin; Gong, Junbo; Yan, Dongpeng; Wang, Jingkang
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	2
Pages of publication	153 - 159
a	12.5547 ± 0.0008 Å
b	11.7675 ± 0.0006 Å
c	7.7848 ± 0.0006 Å
α	90°
β	103.444 ± 0.007°
γ	90°
Cell volume	1118.59 ± 0.13 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113.15 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	0.0607
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289450 (current)	2024-02-04	cif/ Updating files of 7247790, 7247791 Original log message: Adding full bibliography for 7247790--7247791.cif.	7247791.cif
287789	2023-11-25	cif/ Adding structures of 7247790, 7247791 via cif-deposit CGI script.	7247791.cif