Crystallography Open Database

Information card for entry 4111068

Preview

Coordinates	4111068.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(iminophosphorano)methandiide-Calcium + Cy-N=C=O
Formula	C47 H58 Ca N3 O P2 Si2
Calculated formula	C47 H58 Ca N3 O P2 Si2
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	13.8153 ± 0.0004 Å
b	17.5149 ± 0.0005 Å
c	18.9903 ± 0.0005 Å
α	90°
β	91.418 ± 0.002°
γ	90°
Cell volume	4593.7 ± 0.2 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	7
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	0.0685
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4111068.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111068.cif
60592	2012-06-15	cif/ Adding structures of 4111068 via cif-deposit CGI script.	4111068.cif