Crystallography Open Database

Information card for entry 4068120

Preview

Coordinates	4068120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H37 Br N3 Rh
Calculated formula	C29 H37 Br N3 Rh
SMILES	[Rh]123(Br)(c4n(n[n+](c4c4ccccc4)C)c4c(cccc4C(C)C)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	Synthesis and Structure of Silver and Rhodium 1,2,3-Triazol-5-ylidene Mesoionic Carbene Complexes
Authors of publication	Keske, Eric C.; Zenkina, Olena V.; Wang, Ruiyao; Crudden, Cathleen M.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	1
Pages of publication	456
a	9.9558 ± 0.0005 Å
b	16.3802 ± 0.0007 Å
c	16.7182 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2726.4 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
178571 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/81.	4068120.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068120.cif
38086	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068120, 4068121, 4068122 via cif-deposit CGI script.	4068120.cif