Crystallography Open Database

Information card for entry 8101951

8101950 << 8101951 >> 8101952

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Coordinates	8101951.cif

Structure parameters

Chemical name	1-[2,4,6-tris(benzoyloxy)phenyl]ethanone
Formula	C29 H20 O7
Calculated formula	C29 H20 O7
SMILES	O=C(c1c(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1)C
Title of publication	Crystal structure of 1-[2,4,6-tris(benzoyloxy)phenyl]ethanone, C~29~H~20~O~7~
Authors of publication	Shi, J.; Zhang, Z.-T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2006
Journal volume	221
Journal issue	2
Pages of publication	176 - 178
a	9.583 ± 0.004 Å
b	25.297 ± 0.012 Å
c	19.975 ± 0.009 Å
α	90°
β	96.732 ± 0.008°
γ	90°
Cell volume	4809 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.2147
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1892
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8101951.cif
107948	2014-03-25	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101951.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101951.cif
12690	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8101951 via cif-deposit CGI script.	8101951.cif