Crystallography Open Database

Information card for entry 1571806

Preview

Coordinates	1571806.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)iridium(I) tetrafluoridoborate
Formula	C34 H42 B F4 Ir N3 P
Calculated formula	C34 H42 B F4 Ir N3 P
Title of publication	(4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)iridium(I) tetrafluoridoborate
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	6
Pages of publication	x240501
a	14.1426 ± 0.0003 Å
b	12.3103 ± 0.0003 Å
c	18.8707 ± 0.0003 Å
α	90°
β	98.492 ± 0.002°
γ	90°
Cell volume	3249.36 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1571806.cif
292270	2024-06-08	cif/ Adding structures of 1571806 via cif-deposit CGI script.	1571806.cif