Crystallography Open Database

Information card for entry 4078847

Preview

Coordinates	4078847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 I2 N5 O2 Rh
Calculated formula	C22 H30 I2 N5 O2 Rh
SMILES	I[Rh]12(I)([O]=C(O1)C)c1n(n[n+](c1CN1C=2N(C=C1)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Unsymmetrical Dicarbenes Based onN-Heterocyclic/Mesoionic Carbene Frameworks: A Stepwise Metalation Strategy for the Generation of a Dicarbene-Bridged Mixed-Metal Pd/Rh Complex
Authors of publication	Zamora, Matthew T.; Ferguson, Michael J.; McDonald, Robert; Cowie, Martin
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	15
Pages of publication	5463
a	10.1647 ± 0.0005 Å
b	10.4449 ± 0.0005 Å
c	13.1034 ± 0.0006 Å
α	76.462 ± 0.0005°
β	72.6898 ± 0.0005°
γ	78.6303 ± 0.0005°
Cell volume	1279.03 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.02
Residual factor for significantly intense reflections	0.0172
Weighted residual factors for significantly intense reflections	0.0424
Weighted residual factors for all reflections included in the refinement	0.0436
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178677 (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 4/07/88.	4078847.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078847.cif
66412	2012-09-09	cif/ Adding structures of 4078846, 4078847, 4078848, 4078849 via cif-deposit CGI script.	4078847.cif