Crystallography Open Database

Information card for entry 4111067

Preview

Coordinates	4111067.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(iminophosphorano)methandiide-Calcium.(benzophenone)
Formula	C81 H92 Ca2 N4 O P4 Si4
Calculated formula	C81 H92 Ca2 N4 O P4 Si4
SMILES	[Ca]123([C]4(=P(N1[Si](C)(C)C)(c1ccccc1)c1ccccc1)[Ca]1([N]([Si](C)(C)C)=P4(c4ccccc4)c4ccccc4)[N]([Si](C)(C)C)=P([C]31=P(N2[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[O]=C(c1ccccc1)c1ccccc1.c1ccccc1
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	14.0694 ± 0.0004 Å
b	16.2726 ± 0.0005 Å
c	20.5634 ± 0.0007 Å
α	90.391 ± 0.002°
β	92.101 ± 0.002°
γ	102.574 ± 0.002°
Cell volume	4591.4 ± 0.3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4111067.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111067.cif
60591	2012-06-15	cif/ Adding structures of 4111067 via cif-deposit CGI script.	4111067.cif