Crystallography Open Database

Information card for entry 2023459

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Coordinates	2023459.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4-Benzyl-1-ethyl-1,2,4-triazol-5-ylidene)chlorido[(1,2,5,6-η)-cycloocta-1,5-diene]rhodium(I)
Formula	C19 H25 Cl N3 Rh
Calculated formula	C19 H25 Cl N3 Rh
Title of publication	Syntheses and crystal structures of 4-benzyl-1-ethyl-1,2,4-triazolium bromide and its corresponding NHC complexes of rhodium and iridium.
Authors of publication	Lerch, Timothy G.; Albert, Daniel R.; Gau, Michael; Rajaseelan, Edward
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 4
Pages of publication	350 - 357
a	10.1404 ± 0.0002 Å
b	10.2958 ± 0.0002 Å
c	10.3306 ± 0.0002 Å
α	116.818 ± 0.002°
β	103.489 ± 0.002°
γ	93.997 ± 0.002°
Cell volume	916.78 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 0.1 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	0.0329
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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