Crystallography Open Database

Information card for entry 7112051

7112050 << 7112051 >> 7112052

Preview

Coordinates	7112051.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H56 B2 Cl Ir N4 P2
Calculated formula	C56 H56 B2 Cl Ir N4 P2
SMILES	c12ccccc1N1C[P](c3ccccc3)(c3ccccc3)[Ir]3(Cl)([P](CN4B3N(c3ccccc43)c3ccccc3)(c3ccccc3)c3ccccc3)B1N2c1ccccc1.CCCCCC
Title of publication	A bidentate boryl ligand: syntheses of platinum and iridium complexes
Authors of publication	H. Schubert; W. Leis; H. A. Mayer; L. Wesemann
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2738
a	11.135 ± 0.0003 Å
b	14.5868 ± 0.0004 Å
c	15.8347 ± 0.0004 Å
α	93.111 ± 0.001°
β	103.149 ± 0.001°
γ	95.758 ± 0.001°
Cell volume	2483.97 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0438
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
180234 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112051.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112051.cif
103496	2014-03-05	cif/ Adding structures of 7112050, 7112051 via cif-deposit CGI script.	7112051.cif