Crystallography Open Database

Information card for entry 7203178

7203177 << 7203178 >> 7203179

Preview

Coordinates	7203178.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SEMIPOTASSIUM SALT OF 4-NITROPHENYL PHOSPHORIC ACID
Chemical name	SEMIPOTASSIUM SALT OF 4-NITROPHENYL PHOSPHORIC ACID
Formula	C12 H11 K N2 O12 P2
Calculated formula	C12 H11 K N2 O12 P2
SMILES	[K+].P(=O)(Oc1ccc(cc1)N(=O)=O)(O)O.P(=O)(Oc1ccc(cc1)N(=O)=O)(O)[O-]
Title of publication	4-Nitrophenyl phosphoric acid and its four different potassium salts: a solid state structure and kinetic study
Authors of publication	Kuczek, Marian; Bryndal, Iwona; Lis, Tadeusz
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	2
Pages of publication	150
a	7.669 ± 0.002 Å
b	19.817 ± 0.004 Å
c	11.707 ± 0.002 Å
α	90°
β	102.9 ± 0.03°
γ	90°
Cell volume	1734.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0407
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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.	7203178.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203178.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203178.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7203178.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203178.cif