Crystallography Open Database

Information card for entry 4071672

Preview

Coordinates	4071672.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(thf)2Ca{Pic(Se)PPh2}2]
Chemical name	Bis[diphenyl-(2-picolyl)phosphan selenide]calcium
Formula	C52 H62 Ca N2 O4 P2 Se2
Calculated formula	C52.0056 H62.0112 Ca N2 O4 P2 Se2
Title of publication	Heteroaromatic Substituted Phosphoranes with Enhanced Hemilabile Character
Authors of publication	Kling, Christian; Ott, Holger; Schwab, Gerald; Stalke, Dietmar
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	19
Pages of publication	5038
a	27.69 ± 0.002 Å
b	9.1573 ± 0.0007 Å
c	19.4842 ± 0.0014 Å
α	90°
β	96.946 ± 0.001°
γ	90°
Cell volume	4904.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178605 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/16.	4071672.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4071672.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071672.cif
43970	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071670, 4071671, 4071672 via cif-deposit CGI script.	4071672.cif