Crystallography Open Database

Information card for entry 2105960

Preview

Coordinates	2105960.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	sodium bis(4-nitrophenyl)phosphate
Formula	C12 H8 N2 Na O8 P
Calculated formula	C12 H8 N2 Na O8 P
SMILES	P(=O)(Oc1ccc(N(=O)=O)cc1)(Oc1ccc(N(=O)=O)cc1)[O-].[Na+]
Title of publication	Charge-density distribution in sodium bis(4-nitrophenyl)phosphate
Authors of publication	Starynowicz, Przemysław; Lis, Tadeusz
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	4
Pages of publication	723 - 731
a	6.9661 ± 0.0016 Å
b	9.843 ± 0.003 Å
c	11.215 ± 0.003 Å
α	103.93 ± 0.03°
β	105.94 ± 0.03°
γ	106.35 ± 0.03°
Cell volume	666 ± 0.4 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.019
Residual factor for significantly intense reflections	0.013
Weighted residual factors for all reflections included in the refinement	0.013
Goodness-of-fit parameter for all reflections included in the refinement	1.459
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105960.cif
121042	2014-08-01	cif/ hkl/ Adding structures of 2105960 via cif-deposit CGI script.	2105960.cif