Crystallography Open Database

Information card for entry 4341213

Preview

Coordinates	4341213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H35 Cl3 Ir N2 O4 P2
Calculated formula	C39 H35 Cl3 Ir N2 O4 P2
SMILES	[Ir]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[O]=N(=O)N1C(=O)OC.ClCCl
Title of publication	Activation of nitrogen brønsted acids: synthesis and reactivity of a new class of nitrogen Acid complexes.
Authors of publication	Bohle, D. Scott; Chua, Zhijie
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	20
Pages of publication	11160 - 11172
a	9.1667 ± 0.0004 Å
b	12.1296 ± 0.0006 Å
c	18.5758 ± 0.0009 Å
α	84.351 ± 0.001°
β	76.889 ± 0.001°
γ	76.261 ± 0.001°
Cell volume	1951.85 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
179515 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/12.	4341213.cif
126902	2014-11-12	cif/ Updating files of 4341213, 4341214, 4341215, 4341216, 4341217, 4341218, 4341219 Original log message: Adding full bibliography for 4341213--4341219.cif.	4341213.cif
124986	2014-10-07	cif/ Adding structures of 4341213 via cif-deposit CGI script.	4341213.cif