Crystallography Open Database

Information card for entry 7052249

Preview

Coordinates	7052249.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(nitrato-O)bis(triphenylphosphine oxide-O)beryllium(II)
Formula	C36 H30 Be N2 O8 P2
Calculated formula	C36 H30 Be N2 O8 P2
SMILES	[Be](ON(=O)=O)(ON(=O)=O)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis, spectroscopic studies and structural systematics of phosphine oxide complexes with Group II metal (beryllium?barium) nitrates
Authors of publication	Davis, Martin F.; Levason, William; Ratnani, Raju; Reid, Gillian; Webster, Michael
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	5
Pages of publication	782
a	10.272 ± 0.003 Å
b	9.579 ± 0.002 Å
c	34.807 ± 0.007 Å
α	90°
β	90.868 ± 0.01°
γ	90°
Cell volume	3424.5 ± 1.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2107
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1523
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
180076 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/22.	7052249.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052249.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052249.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7052249.cif