Crystallography Open Database

Information card for entry 1529888

Preview

Coordinates	1529888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 Na2 O12 P2
Calculated formula	C12 H18 Na2 O12 P2
SMILES	P(=O)(OCC)([O-])Cc1ccc(cc1)P(=O)(OCC)[O-].[Na+].[Na+].O.O.O.O.O.O
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	8.201 ± 0.0016 Å
b	28.502 ± 0.006 Å
c	9.712 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2270.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1459
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.2405
Weighted residual factors for all reflections included in the refinement	0.2891
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
183088 (current)	2016-05-24	cif/1 Fixing a few Z values and formulae	1529888.cif
176428	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.	1529888.cif
154798	2015-09-06	cif/ Adding structures of 1529888 via cif-deposit CGI script.	1529888.cif