Crystallography Open Database

Information card for entry 8102485

Preview

Coordinates	8102485.cif

Structure parameters

Common name	dimethyl 2,2-dicyano-1-(4-nitrophenyl)propylphosphonate
Chemical name	dimethyl 2,2-dicyano-1-(4-nitrophenyl)propylphosphonate
Formula	C13 H14 N3 O5 P
Calculated formula	C13 H14 N3 O5 P
SMILES	C(C(C#N)(C#N)C)(c1ccc(cc1)N(=O)=O)P(=O)(OC)OC
Title of publication	Crystal structure of dimethyl 2,2-dicyano-1-(4-nitrophenyl)propylphosphonate, C13H14N3O5P
Authors of publication	Shoukang Wang; Li-Tao An; Kunbo Shi; Lin Zhao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	3
Pages of publication	461
a	18.205 ± 0.006 Å
b	10.647 ± 0.004 Å
c	7.858 ± 0.003 Å
α	90°
β	93.006 ± 0.004°
γ	90°
Cell volume	1521 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0699
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102485.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102485.cif
13224	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102485 via cif-deposit CGI script.	8102485.cif