Crystallography Open Database

Information card for entry 8102502

Preview

Coordinates	8102502.cif

Structure parameters

Formula	C19 H14 O2
Calculated formula	C19 H14 O2
SMILES	O=C(C1=CC=C/C1=C(O)\c1ccccc1)c1ccccc1
Title of publication	Crystal structure of 2-benzoyl-6-hydroxy-6-phenylpentafulvene, C19H14O2
Authors of publication	Barbara Enk; Benno Bildstein; Klaus Wurst
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	544
a	10.5756 ± 0.0004 Å
b	15.5721 ± 0.0004 Å
c	17.4233 ± 0.0005 Å
α	90°
β	97.692 ± 0.002°
γ	90°
Cell volume	2843.53 ± 0.15 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8102502.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102502.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102502.cif
13241	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102502 via cif-deposit CGI script.	8102502.cif