Crystallography Open Database

Information card for entry 8000152

Preview

Coordinates	8000152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H100 Cl2 N4 O12 P4
Calculated formula	C102 H100 Cl2 N4 O12 P4
SMILES	ClCCCl.P(=O)([O-])(O)c1ccccc1.[NH3+]C(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Topologically Different Two Pseudo-decahedral Hydrogen-bond Networks Composed of Triphenylmethylammonium Phosphonates
Authors of publication	Yuge, Tetsuharu; Kai, Nobuyasu; Hisaki, Ichiro; Miyata, Mikiji; Norimitsu, Tohnai
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	11
Pages of publication	1390
a	14.013 ± 0.003 Å
b	14.983 ± 0.003 Å
c	23.595 ± 0.005 Å
α	85.485 ± 0.013°
β	80.455 ± 0.011°
γ	67.351 ± 0.012°
Cell volume	4508 ± 1.7 Å³
Cell temperature	273.1 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 significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.1597
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000152.cif
94296	2014-01-22	cif/ Adding structures of 8000152, 8000153 via cif-deposit CGI script.	8000152.cif