Crystallography Open Database

Information card for entry 7212697

Preview

Coordinates	7212697.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-propan-2-one
Formula	C15 H14 O
Calculated formula	C15 H14 O
SMILES	O=C(Cc1ccccc1)Cc1ccccc1
Title of publication	The role of aromatic interactions in the structure and energetics of benzyl ketones.
Authors of publication	Lima, Carlos F. R. A. C.; Sousa, Carlos A. D.; Rodriguez-Borges, José E; Melo, André; Gomes, Lígia R; Low, John N.; Santos, Luís M N B F
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2010
Journal volume	12
Journal issue	37
Pages of publication	11228 - 11237
a	9.4756 ± 0.0002 Å
b	5.6597 ± 0.0001 Å
c	21.2859 ± 0.0003 Å
α	90°
β	96.472 ± 0.001°
γ	90°
Cell volume	1134.27 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.063
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
180457 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/26.	7212697.cif
93236	2014-01-12	cif/ Adding structures of 7212697 via cif-deposit CGI script.	7212697.cif