Crystallography Open Database

Information card for entry 1563374

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Structure parameters

Chemical name	[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-3-isopropyl-1,3-imidazol-2-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate
Formula	C34 H41 B F4 N2 P Rh
Calculated formula	C34 H41 B F4 N2 P Rh
SMILES	[Rh]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(=C4N(C=CN4CC)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.[B](F)(F)(F)[F-]
Title of publication	[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-3-isopropyl-1,3-imidazol-2-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate
Authors of publication	Rood, Jeffrey A.; Subedi, Chhatra B.; Risell, John P.; Astashkin, Andrei V.; Rajaseelan, Edward
Journal of publication	IUCrData
Year of publication	2021
Journal volume	6
Journal issue	6
Pages of publication	x210597
a	17.4184 ± 0.0015 Å
b	10.2177 ± 0.0008 Å
c	18.5136 ± 0.0016 Å
α	90°
β	109.164 ± 0.003°
γ	90°
Cell volume	3112.4 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0164
Residual factor for significantly intense reflections	0.0161
Weighted residual factors for significantly intense reflections	0.0404
Weighted residual factors for all reflections included in the refinement	0.0406
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
266416 (current)	2021-06-12	cif/ hkl/ Adding structures of 1563374 via cif-deposit CGI script.	1563374.cif 1563374.hkl