Crystallography Open Database

Information card for entry 2300386

Preview

Coordinates	2300386.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Benzophenone
Formula	C13 H10 O
Calculated formula	C13 H10 O
SMILES	O=C(c1ccccc1)c1ccccc1
Title of publication	Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone
Authors of publication	Reilly, Anthony M.; Wann, Derek A.; Gutmann, Matthias J.; Jura, Marek; Morrison, Carole A.; Rankin, David W. H.
Journal of publication	Journal of Applied Crystallography
Year of publication	2013
Journal volume	46
Journal issue	3
Pages of publication	656 - 662
a	7.9958 ± 0.0015 Å
b	10.2907 ± 0.0019 Å
c	12.174 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1001.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0914
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
176809 (current)	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2300386.cif
86603	2013-07-11	cif/ Adding structures of 2300384, 2300385, 2300386 via cif-deposit CGI script.	2300386.cif