Crystallography Open Database

Information card for entry 4082468

Preview

Coordinates	4082468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H36 Br2 Ir N5 S2
Calculated formula	C58 H36 Br2 Ir N5 S2
SMILES	[Ir]123([n]4c5ccccc5sc4c4ccccc24)([n]2c4ccccc4sc2c2ccccc32)n2c(c(Br)c(c2N=c2[n]1c(c(Br)c2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Cyclometalated Iridium(III) Complexes of Azadipyrromethene Chromophores
Authors of publication	Deligonul, Nihal; Browne, Amberle R.; Golen, James A.; Rheingold, Arnold L.; Gray, Thomas G.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	3
Pages of publication	637
a	9.484 ± 0.0005 Å
b	40.549 ± 0.002 Å
c	12.0231 ± 0.0006 Å
α	90°
β	94.717 ± 0.002°
γ	90°
Cell volume	4608 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0469
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178713 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/24.	4082468.cif
104414	2014-03-11	cif/ Adding structures of 4082467, 4082468 via cif-deposit CGI script.	4082468.cif