Crystallography Open Database

Information card for entry 4082469

Preview

Coordinates	4082469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C107 H79 Cl N2
Calculated formula	C107 H79 Cl N2
SMILES	[Cl-].c1n(cc[n+]1c1c(cc(cc1C(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2)C)C(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2)c1c(cc(cc1C(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2)C)C(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2.c1ccccc1
Title of publication	IPr*(2-Np)—An Exceedingly Bulky N-Heterocyclic Carbene
Authors of publication	Dierick, Steve; Dewez, Damien F.; Markó, István E.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	3
Pages of publication	677
a	39.809 ± 0.002 Å
b	14.0313 ± 0.0007 Å
c	37.0198 ± 0.0016 Å
α	90°
β	105.718 ± 0.005°
γ	90°
Cell volume	19905 ± 1.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.122
Residual factor for significantly intense reflections	0.0908
Weighted residual factors for significantly intense reflections	0.2217
Weighted residual factors for all reflections included in the refinement	0.2427
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
178713 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/24.	4082469.cif
104415	2014-03-11	cif/ Adding structures of 4082469, 4082470, 4082471 via cif-deposit CGI script.	4082469.cif