Crystallography Open Database

Information card for entry 7216653

Preview

Coordinates	7216653.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(4-cyanobenzamide)urea
Formula	C9 H8 N4 O2
Calculated formula	C9 H8 N4 O2
SMILES	C(#N)c1ccc(cc1)C(=O)NNC(=O)N
Title of publication	Orthogonal H-bonding synthons, actual and virtual structures in molecular crystals: a case study
Authors of publication	Centore, Roberto; Causà, Mauro; Cerciello, Francesca; Capone, Fabio; Fusco, Sandra
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	39
Pages of publication	9168
a	4.508 ± 0.003 Å
b	24.111 ± 0.007 Å
c	9.612 ± 0.004 Å
α	90°
β	105.38 ± 0.03°
γ	90°
Cell volume	1007.3 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1524
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.2468
Weighted residual factors for all reflections included in the refinement	0.2852
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
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
180497 (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 7/21/66.	7216653.cif
124680	2014-10-06	cif/ Updating files of 7216651, 7216652, 7216653, 7216654, 7216655, 7216656 Original log message: Adding full bibliography for 7216651--7216656.cif.	7216653.cif
117766	2014-06-17	cif/ Adding structures of 7216652, 7216653, 7216654, 7216655, 7216656 via cif-deposit CGI script.	7216653.cif