Crystallography Open Database

Information card for entry 1572726

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Coordinates	1572726.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate
Formula	C34.5 H43 B Cl F4 Ir N3 P
Calculated formula	C34.5 H43 B Cl F4 Ir N3 P
Title of publication	[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate
Authors of publication	Lerch, Timothy G.; Gau, Michael; Albert, Daniel R.; Rajaseelan, Edward
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	9
a	13.19118 ± 0.00017 Å
b	13.558 ± 0.0002 Å
c	38.8216 ± 0.0007 Å
α	90°
β	91.4236 ± 0.0014°
γ	90°
Cell volume	6940.95 ± 0.18 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 0.4 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
294955 (current)	2024-10-01	cif/ Adding structures of 1572726 via cif-deposit CGI script.	1572726.cif