Crystallography Open Database

Information card for entry 4508982

Preview

Coordinates	4508982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H14 N4 O7 P2
Calculated formula	C4 H14 N4 O7 P2
SMILES	c1[nH]cn[nH+]1.C(C)([NH3+])(P(=O)([O-])O)P(=O)(O)[O-].O
Title of publication	A Novel Supramolecular Plaster Based on An Organic Acid−Base Compound: Synthesis, Structure, Mechanical Properties, and Sterilizing Performance
Authors of publication	Chen, Shuo-ping; Yuan, Yi-xuan; Pan, Ling-ling; Xu, Shu-qin; Xia, Han; Yuan, Liang-jie
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	2
Pages of publication	874
a	5.5117 ± 0.0004 Å
b	9.3252 ± 0.0007 Å
c	11.7405 ± 0.0009 Å
α	77.762 ± 0.001°
β	79.421 ± 0.001°
γ	76.283 ± 0.001°
Cell volume	567.23 ± 0.07 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179625 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/89.	4508982.cif
97064	2014-01-29	cif/ Adding structures of 4508982 via cif-deposit CGI script.	4508982.cif