Crystallography Open Database

Information card for entry 4505094

Preview

Coordinates	4505094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 N2 O12 P3
Calculated formula	C16 H23 N2 O12 P3
SMILES	P(=O)(O)([O-])c1cc(P(=O)(O)[O-])cc(P(=O)([O-])O)c1.O.[OH3+].O.[nH+]1ccc(cc1)c1cc[nH+]cc1
Title of publication	Crystal-Engineered Three-Dimensional Hydrogen-Bonding Networks Built with 1,3,5-Benzenetri(phosphonic acid) and Bipyridine Synthons
Authors of publication	Kong, Deyuan; Clearfield, Abraham; Zoń, Jerzy
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	5
Pages of publication	1767
a	7.2494 ± 0.0018 Å
b	12.317 ± 0.003 Å
c	12.528 ± 0.003 Å
α	84.392 ± 0.004°
β	77.085 ± 0.004°
γ	85.179 ± 0.004°
Cell volume	1082.9 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0783
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1696
Weighted residual factors for all reflections included in the refinement	0.1845
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
179585 (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 4/50/50.	4505094.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505094.cif
50161	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505094 via cif-deposit CGI script.	4505094.cif