Crystallography Open Database

Information card for entry 1564368

Preview

Structure parameters

Chemical name	(4-Benzyl-1-methyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane-κ<i>P</i>)iridium(I) tetrafluoridoborate
Formula	C36 H38 B F4 Ir N3 P
Calculated formula	C36 H38 B F4 Ir N3 P
SMILES	[Ir]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(=C4N(N=CN4Cc4ccccc4)C)[CH]4=[CH]2CC[CH]1=[CH]3CC4.[B](F)(F)(F)[F-]
Title of publication	(4-Benzyl-1-methyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane-κ<i>P</i>)iridium(I) tetrafluoridoborate
Authors of publication	Newman, Elliott B.; Astashkin, Andrei V.; Albert, Daniel R.; Rajaseelan, Edward
Journal of publication	IUCrData
Year of publication	2021
Journal volume	6
Journal issue	8
Pages of publication	x210836
a	10.7158 ± 0.0017 Å
b	13.075 ± 0.002 Å
c	13.2554 ± 0.0019 Å
α	77.68 ± 0.005°
β	78.11 ± 0.005°
γ	67.114 ± 0.006°
Cell volume	1655.9 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0516
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
268122 (current)	2021-08-18	cif/ hkl/ Adding structures of 1564368 via cif-deposit CGI script.	1564368.cif 1564368.hkl