Crystallography Open Database

Information card for entry 2023461

2023460 << 2023461 >> 2023462

Preview

Coordinates	2023461.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4-Benzyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](tricyclohexylphosphane)iridium(I) tetrafluoridoborate dicholoromethane sesquisolvate
Formula	C38.5 H61 B Cl3 F4 Ir N3 P
Calculated formula	C38.5 H61 B Cl3 F4 Ir N3 P
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	12.1281 ± 0.0002 Å
b	14.4399 ± 0.0002 Å
c	23.7057 ± 0.0003 Å
α	90°
β	92.016 ± 0.001°
γ	90°
Cell volume	4148.98 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
299528 (current)	2025-05-03	cif/ Updating files of 2023458, 2023459, 2023460, 2023461 Original log message: Adding full bibliography for 2023458--2023461.cif.	2023461.cif
298641	2025-03-28	cif/ Adding structures of 2023458, 2023459, 2023460, 2023461 via cif-deposit CGI script.	2023461.cif