Crystallography Open Database

Information card for entry 4073037

Preview

Coordinates	4073037.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C(Ph2P=N-(2,6-iPr-C6H3))Ca.THF2
Formula	C57 H70 Ca N2 O2 P2
Calculated formula	C57 H70 Ca N2 O2 P2
Title of publication	Isolation of an Intermediate in the Catalytic Trimerization of Isocyanates by a Monomeric Calcium Carbene with Chelating Iminophosphorane Substituents
Authors of publication	Orzechowski, Lars; Harder, Sjoerd
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	9
Pages of publication	2144
a	11.2645 ± 0.0002 Å
b	24.1967 ± 0.0006 Å
c	19.074 ± 0.0004 Å
α	90°
β	103.787 ± 0.001°
γ	90°
Cell volume	5049.09 ± 0.19 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
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	0.0705
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178619 (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 4/07/30.	4073037.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073037.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073037.cif
46129	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073037 via cif-deposit CGI script.	4073037.cif