Crystallography Open Database

Information card for entry 4312246

Preview

Coordinates	4312246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H76 Ba O5 P2 Si4
Calculated formula	C40 H76 Ba O5 P2 Si4
SMILES	[Ba]12(P(c3ccccc3[O]1C)C([Si](C)(C)C)[Si](C)(C)C)(P(c1ccccc1[O]2C)C([Si](C)(C)C)[Si](C)(C)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Complexes of the Heavier Alkaline Earth Metals Ca, Sr, and Ba with O-Functionalized Phosphanide Ligands
Authors of publication	Stuart Blair; Keith Izod; William Clegg; Ross W. Harrington
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	8526 - 8531
a	14.0099 ± 0.0005 Å
b	18.5854 ± 0.0007 Å
c	20.2378 ± 0.0008 Å
α	90°
β	103.401 ± 0.002°
γ	90°
Cell volume	5126 ± 0.3 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
179161 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/22.	4312246.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312246.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312246.cif
3751	2010-11-17	../uploads/cif-deposit/cod/cif Adding structures of 4312246 via cif-deposit CGI script.	4312246.cif