Crystallography Open Database

Information card for entry 7704952

Preview

Coordinates	7704952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H44 Br2 Ir2 N6
Calculated formula	C34 H44 Br2 Ir2 N6
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(c2cc3c(cc2N2C=1N(C=N2)CC)N1C(N(C=N1)CC)=[Ir]12453([c]3([c]1([c]2([c]4([c]53C)C)C)C)C)Br)Br)C)C)C)C
Title of publication	Transition metal complexes of a bis(carbene) ligand featuring 1,2,4-triazolin-5-ylidene donors: structural diversity and catalytic applications.
Authors of publication	Singh, Vivek Kumar; Donthireddy, S. N. R.; Illam, Praseetha Mathoor; Rit, Arnab
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	34
Pages of publication	11958 - 11970
a	18.0475 ± 0.0006 Å
b	18.9017 ± 0.0007 Å
c	23.8803 ± 0.0009 Å
α	77.667 ± 0.001°
β	77.973 ± 0.002°
γ	89.973 ± 0.002°
Cell volume	7775.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1592
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
256113 (current)	2020-09-06	cif/ Updating files of 7704949, 7704950, 7704951, 7704952 Original log message: Adding full bibliography for 7704949--7704952.cif.	7704952.cif
254615	2020-07-28	cif/ Adding structures of 7704949, 7704950, 7704951, 7704952 via cif-deposit CGI script.	7704952.cif