Crystallography Open Database

Information card for entry 4105332

Preview

Coordinates	4105332.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6-KetoDipp-carbene
Formula	C30 H40 N2 O2
Calculated formula	C30 H40 N2 O2
SMILES	O=C1N2C(N(C(=O)C1(C)C)c1c(cccc1C(C)C)C(C)C)C(c1c2c(ccc1)C(C)C)(C)C
Title of publication	An N,N'-Diamidocarbene: Studies in C-H Insertion, Reversible Carbonylation, and Transition-Metal Coordination Chemistry
Authors of publication	Todd W. Hudnall; Christopher W. Bielawski
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	16039 - 16041
a	15.726 ± 0.003 Å
b	9.803 ± 0.002 Å
c	17.111 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2637.9 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
178799 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/53.	4105332.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105332.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105332.cif
30527	2011-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4105332 via cif-deposit CGI script.	4105332.cif