Crystallography Open Database

Information card for entry 4505912

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Structure parameters

Chemical name	'2,2'-dihydroxybenzophenone
Formula	C13 H10 O3
Calculated formula	C13 H10 O3
SMILES	c1(c(cccc1)O)C(=O)c1c(cccc1)O
Title of publication	Solid-State Dilution of Dihydroxybenzophenones with 4,13-Diaza-18-crown-6 for Photocrystallographic Studies
Authors of publication	Cole, Jacqueline M.; Waddell, Paul G.; Jayatilaka, Dylan
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	5
Pages of publication	2277
a	7.746 ± 0.007 Å
b	12.245 ± 0.011 Å
c	11.243 ± 0.01 Å
α	90°
β	109.523 ± 0.001°
γ	90°
Cell volume	1005.1 ± 1.6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0608
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.1585
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4505912.cif
179595	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/59.	4505912.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505912.cif
57385	2012-05-18	cif/ Adding structures of 4505912, 4505913, 4505914, 4505915, 4505916, 4505917 via cif-deposit CGI script.	4505912.cif