Crystallography Open Database

Information card for entry 4111064

Preview

Coordinates	4111064.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis[(TMS-imino-di-Ph-phosphorano)methyl]Calcium
Formula	C65 H81 Ca N4 P4 Si4
Calculated formula	C65 H81 Ca N4 P4 Si4
Title of publication	Synthesis, Structure, and Reactivity of a Stabilized Calcium Carbene: R2CCa
Authors of publication	Lars Orzechowski; Georg Jansen; Sjoerd Harder
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14676 - 14684
a	11.9706 ± 0.0002 Å
b	14.8783 ± 0.0003 Å
c	21.3712 ± 0.0004 Å
α	77.791 ± 0.001°
β	87.505 ± 0.001°
γ	68.785 ± 0.001°
Cell volume	3465.78 ± 0.11 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
178881 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10.	4111064.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111064.cif
60588	2012-06-15	cif/ Adding structures of 4111064 via cif-deposit CGI script.	4111064.cif