Crystallography Open Database

Information card for entry 8101997

8101996 << 8101997 >> 8101998

Preview

Coordinates	8101997.cif

Structure parameters

Common name	chalcone
Chemical name	(E)-1,3-diphenyl-2-propen-1-one
Formula	C15 H12 O
Calculated formula	C15 H12 O
Title of publication	Refinement of the crystal structure of (E)-1,3-diphenyl-2-propen-1- one, C~15~H~12~O
Authors of publication	Wu, M.-H.; Yang, X.-H.; Zou, W.-D.; Liu, W.-J.; Li, C.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2006
Journal volume	221
Journal issue	3
Pages of publication	323 - 324
a	10.9322 ± 0.0011 Å
b	11.86 ± 0.0012 Å
c	17.996 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2333.3 ± 0.4 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1622
Weighted residual factors for all reflections included in the refinement	0.1826
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	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.	8101997.cif
107950	2014-03-25	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101997.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101997.cif
12736	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8101997 via cif-deposit CGI script.	8101997.cif