Crystallography Open Database

Information card for entry 7014905

Preview

Coordinates	7014905.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MRC_III_CpIrLCl
Formula	C20 H29 Cl Ir N3
Calculated formula	C20 H29 Cl Ir N3
SMILES	C1(c2ccccc2)=N[N](C)(C)[Ir]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)(N1C)Cl
Title of publication	Synthesis and coordination chemistry of tri-substituted benzamidrazones.
Authors of publication	Crimmin, Mark R.; Colby, Denise A.; Ellman, Jonathan A.; Bergman, Robert G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	2
Pages of publication	514 - 522
a	9.7105 ± 0.0011 Å
b	12.4005 ± 0.0013 Å
c	16.6567 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2005.7 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.035
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0624
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179853 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/49.	7014905.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7014905.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014905.cif
14880	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 7014903, 7014904, 7014905, 7014906 via cif-deposit CGI script.	7014905.cif