Crystallography Open Database

Information card for entry 1567380

Preview

Coordinates	1567380.cif
Structure factors	1567380.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	[(1,2,5,6-η)-Cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)(tricyclohexylphosphane-κ<i>P</i>)iridium(I) tetrafluoridoborate dichloromethane monosolvate
Formula	C33 H58 B Cl2 F4 Ir N3 P
Calculated formula	C33 H58 B Cl2 F4 Ir N3 P
SMILES	[Ir]123([P](C4CCCCC4)(C4CCCCC4)C4CCCCC4)(=C4N(N=CN4C(C)C)C)[CH]4=[CH]1CC[CH]3=[CH]2CC4.ClCCl.[B](F)(F)(F)[F-]
Title of publication	[(1,2,5,6-η)-Cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)(tricyclohexylphosphane-κ<i>P</i>)iridium(I) tetrafluoridoborate dichloromethane monosolvate
Authors of publication	Rushlow, Joshua; Astashkin, Andrei V.; Albert, Daniel R.; Rajaseelan, Edward
Journal of publication	IUCrData
Year of publication	2022
Journal volume	7
Journal issue	7
Pages of publication	x220685
a	35.832 ± 0.005 Å
b	10.2608 ± 0.0015 Å
c	22.034 ± 0.003 Å
α	90°
β	118.095 ± 0.003°
γ	90°
Cell volume	7146.6 ± 1.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0492
Weighted residual factors for all reflections included in the refinement	0.0521
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
276906 (current)	2022-07-23	cif/ hkl/ Adding structures of 1567380 via cif-deposit CGI script.	1567380.cif 1567380.hkl