Crystallography Open Database

Information card for entry 7110382

Preview

Coordinates	7110382.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis-tropp-iridium
Formula	C54 H42 Cl0 Ir P2
Calculated formula	C54 H42 Ir P2
SMILES	[Ir]1234([P](C5c6c([CH]1=[CH]2c1c5cccc1)cccc6)(c1ccccc1)c1ccccc1)[P](C1c2c([CH]3=[CH]4c3c1cccc3)cccc2)(c1ccccc1)c1ccccc1
Title of publication	Synthesis of stable monomeric iridium(0) and iridium(−1) complexes
Authors of publication	Boulmaâz, Souâd; Loss, Sandra; Schönberg, Hartmut; Deblon, Stephan; Wörle, Michael; Nesper, Reinhard; Grützmacher, Hansjörg; Mlakar, Marina
Journal of publication	Chemical Communications
Year of publication	1998
Journal issue	23
Pages of publication	2623
a	20.544 ± 0.003 Å
b	9.3588 ± 0.0014 Å
c	22.179 ± 0.003 Å
α	90°
β	101.439 ± 0.012°
γ	90°
Cell volume	4179.6 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.201
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
180217 (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 7/11/03.	7110382.cif
95035	2014-01-28	cif/ Adding structures of 7110381, 7110382, 7110383 via cif-deposit CGI script.	7110382.cif