Crystallography Open Database

Information card for entry 8101696

Preview

Coordinates	8101696.cif
External links	ChemSpider; PubChem

Structure parameters

Chemical name	N-4-Nitrophenyl phosphoramidic acid dimethyl ester
Formula	C8 H11 N2 O5 P
Calculated formula	C8 H11 N2 O5 P
SMILES	P(=O)(OC)(OC)Nc1ccc(cc1)N(=O)=O
Title of publication	Refinement of the crystal structure of N-4-nitrophenylphosphoramidic acid dimethyl ester, (CH~3~O)~2~PONHC~6~H~4~NO~2~, at 120 K
Authors of publication	K. Gholivand; Z. Shariatinia; M. Pourayoubi
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2005
Journal volume	220
Journal issue	1
Pages of publication	65 - 66
a	24.714 ± 0.005 Å
b	7.3303 ± 0.0014 Å
c	11.98 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2170.3 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0705
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8101696.cif
202018	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8101696.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8101696.cif
107925	2014-03-23	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101696.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101696.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	8101696.cif
12435	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8101696 via cif-deposit CGI script.	8101696.cif