Crystallography Open Database

Information card for entry 1542977

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Structure parameters

Chemical name	(4,4'-Dimethoxy-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis[2-(pyridin-2-yl)phenyl-κ<i>C</i>^1^]iridium(III) hexafluoridophosphate
Formula	C34 H28 F6 Ir N4 O2 P
Calculated formula	C34 H28 F6 Ir N4 O2 P
SMILES	[Ir]123([n]4ccccc4c4ccccc24)([n]2ccccc2c2ccccc32)[n]2ccc(OC)cc2c2[n]1ccc(OC)c2.[P](F)(F)(F)(F)(F)[F-]
Title of publication	(4,4'-Dimethoxy-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis[2-(pyridin-2-yl)phenyl-κ<i>C</i>^1^]iridium(III) hexafluoridophosphate unknown solvate
Authors of publication	Natsumi, Yano; Yusuke, Kataoka; Tatsuya, Kawamoto; Makoto, Handa
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	3
Pages of publication	x160487
a	9.4106 ± 0.0012 Å
b	14.936 ± 0.002 Å
c	24.175 ± 0.004 Å
α	90°
β	90.29 ± 0.002°
γ	90°
Cell volume	3397.9 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181861 (current)	2016-04-06	hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1.	1542977.cif 1542977.hkl
180629	2016-03-31	cif/ hkl/ Adding structures of 1542977 via cif-deposit CGI script.	1542977.cif 1542977.hkl