Crystallography Open Database

Information card for entry 4510801

Preview

Coordinates	4510801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N3 O2
Calculated formula	C18 H17 N3 O2
SMILES	C(c1ccccc1NC(=O)c1cc(ccc1)Cn1cncc1)O
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	13.4793 ± 0.0008 Å
b	6.6293 ± 0.0004 Å
c	18.5481 ± 0.0012 Å
α	90°
β	108.54 ± 0.002°
γ	90°
Cell volume	1571.41 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1199
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
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.	4510801.cif
113178	2014-05-08	cif/ Adding structures of 4510801 via cif-deposit CGI script.	4510801.cif