Crystallography Open Database

Information card for entry 4335532

Preview

Coordinates	4335532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H29 F6 Ir N7 P
Calculated formula	C38 H29 F6 Ir N7 P
SMILES	c1cccc2c3cnc(c[n]3[Ir]34(c5c(c6cccc[n]36)cccc5)(c3c(c5cccc[n]45)cccc3)[n]12)c1ccccn1.[P](F)(F)(F)(F)(F)[F-].C(#N)C
Title of publication	Mono- and Dinuclear Cationic Iridium(III) Complexes Bearing a 2,5-Dipyridylpyrazine (2,5-dpp) Ligand
Authors of publication	Loïc Donato; Catherine E. McCusker; Felix N. Castellano; Eli Zysman-Colman
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8495 - 8504
a	11.1497 ± 0.0005 Å
b	12.5085 ± 0.0006 Å
c	13.6122 ± 0.0007 Å
α	74.814 ± 0.001°
β	71.075 ± 0.001°
γ	83.015 ± 0.001°
Cell volume	1731.71 ± 0.14 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0383
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.162
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179458 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/55.	4335532.cif
101465	2014-02-14	cif/ Adding structures of 4335532 via cif-deposit CGI script.	4335532.cif