Crystallography Open Database

Information card for entry 1519321

1519320 << 1519321 >> 1519322

Preview

Coordinates	1519321.cif

Structure parameters

Formula	C17.33 H40.67 Cl2.67 N O4 P
Calculated formula	C17.3333 H40.6667 Cl2.66667 N O4 P
SMILES	[N+](CCCC)(CCCC)(CCCC)CCCC.P(=O)([O-])(O)O.C(Cl)Cl.C(Cl)Cl
Title of publication	Tetra-n-butylammonium dihydrogenphosphate dichloromethane solvate
Authors of publication	Hursthouse, Michael B.; Gale, Phil A.; Camiolo, S.; Light, Mark E.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	105
a	16.1733 ± 0.0003 Å
b	17.8443 ± 0.0003 Å
c	26.7 ± 0.0005 Å
α	77.52 ± 0.003°
β	77.237 ± 0.003°
γ	83.124 ± 0.003°
Cell volume	7316.7 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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 all reflections	0.2638
Residual factor for significantly intense reflections	0.1694
Weighted residual factors for significantly intense reflections	0.4281
Weighted residual factors for all reflections included in the refinement	0.4813
Goodness-of-fit parameter for all reflections included in the refinement	1.577
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
176729 (current)	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 1.	1519321.cif
135672	2015-05-07	cif/ Adding structures of 1519321 via cif-deposit CGI script.	1519321.cif