Crystallography Open Database

Information card for entry 4510805

Preview

Coordinates	4510805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N O3
Calculated formula	C21 H17 N O3
SMILES	C(c1ccccc1NC(=O)c1ccccc1)OC(=O)c1ccccc1
Title of publication	Polymorphic Diversity:N-Phenylbenzamide as a Possible Polymorphophore
Authors of publication	Zipp, Caitlin F.; Dirr, Heini W.; Fernandes, Manuel A.; Marques, Helder M.; Michael, Joseph P.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3463
a	8.7529 ± 0.0004 Å
b	9.5545 ± 0.0004 Å
c	39.9926 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3344.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0403
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179655 (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 4/51/08.	4510805.cif
113182	2014-05-08	cif/ Adding structures of 4510805 via cif-deposit CGI script.	4510805.cif