Crystallography Open Database

Information card for entry 7063907

Preview

Coordinates	7063907.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(1,2,5,6-η)-cycloocta-1,5-diene]-(3-{9-[2-(diphenylphosphanyl)ethyl]-9λ5-borabicyclo[3.3.1]nonan-9-yl}triaza-1,2-dien-2-ium-1-ide)-iridium
Formula	C30 H40 B Ir N3 P
Calculated formula	C30 H40 B Ir N3 P
Title of publication	Primary and Secondary Coordination Sphere Lewis Acid Interactions in β-Phosphinoethylborane-ligated Rhodium and Iridium Complexes
Authors of publication	Nichols, Brian Robert; Petersen, Jeffrey L.; Dolinar, Brian; Popp, Brian V.
Journal of publication	New Journal of Chemistry
Year of publication	2025
a	12.0583 ± 0.0005 Å
b	14.141 ± 0.0005 Å
c	16.6581 ± 0.0006 Å
α	90°
β	101.654 ± 0.0011°
γ	90°
Cell volume	2781.92 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301351 (current)	2025-07-24	cif/ Adding structures of 7063906, 7063907, 7063908, 7063909, 7063910, 7063911, 7063912 via cif-deposit CGI script.	7063907.cif