Crystallography Open Database

Information card for entry 1529887

Preview

Coordinates	1529887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H30 N2 O8 P2
Calculated formula	C12 H30 N2 O8 P2
SMILES	P(=O)([O-])(OCC)Cc1ccc(cc1)CP(=O)([O-])OCC.O.O.[NH4+].[NH4+]
Title of publication	Molecular Structures of the Products of a Diphosphonate Ester Building Block with Lewis Bases.
Authors of publication	Li, Yufeng; Jian, Fangfang
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2015
Journal volume	20
Journal issue	8
Pages of publication	14435 - 14450
a	13.079 ± 0.003 Å
b	9.117 ± 0.0018 Å
c	8.934 ± 0.0018 Å
α	90 ± 0.03°
β	107.82 ± 0.03°
γ	90 ± 0.03°
Cell volume	1014.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529887.cif
154797	2015-09-06	cif/ Adding structures of 1529887 via cif-deposit CGI script.	1529887.cif