Crystallography Open Database

Information card for entry 4339405

Preview

Coordinates	4339405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 Ca O6 P2
Calculated formula	C36 H44 Ca O6 P2
SMILES	P(c1ccccc1)(c1ccccc1)[Ca]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)P(c1ccccc1)c1ccccc1
Title of publication	Bis(diphenylphosphido) derivatives of the heavier group 2 elements.
Authors of publication	Crimmin, Mark R.; Barrett, Anthony G. M.; Hill, Michael S.; Hitchcock, Peter B.; Procopiou, Panayiotis A.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	24
Pages of publication	10410 - 10415
a	11.2163 ± 0.0003 Å
b	20.0617 ± 0.0004 Å
c	15.4639 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3479.66 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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
179497 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/94.	4339405.cif
117313	2014-06-14	cif/ Adding structures of 4339402, 4339403, 4339404, 4339405, 4339406 via cif-deposit CGI script.	4339405.cif