Crystallography Open Database

Information card for entry 4511729

Preview

Coordinates	4511729.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-1,5-Diphenyl)-pent-4-en-2-yn-1-one
Formula	C17 H12 O
Calculated formula	C17 H12 O
SMILES	O=C(C#C/C=C/c1ccccc1)c1ccccc1
Title of publication	Intermolecular Interactions and Second-Harmonic Generation Properties of (E)-1,5-Diarylpentenyn-1-ones
Authors of publication	Vologzhanina, Anna V.; Golovanov, Alexandr A.; Gusev, Dmitry M.; Odin, Ivan S.; Apreyan, Ruben A.; Suponitsky, Kyrill Yu.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4402
a	15.1861 ± 0.0019 Å
b	10.2844 ± 0.0012 Å
c	16.0453 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2506 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
179664 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17.	4511729.cif
122872	2014-09-06	cif/ Updating files of 4511725, 4511726, 4511727, 4511728, 4511729 Original log message: Adding full bibliography for 4511725--4511729.cif.	4511729.cif
120949	2014-07-31	cif/ Adding structures of 4511725, 4511726, 4511727, 4511728, 4511729 via cif-deposit CGI script.	4511729.cif