Crystallography Open Database

Information card for entry 4087465

Preview

Coordinates	4087465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H41 B7 Ir N3
Calculated formula	C24 H41 B7 Ir N3
SMILES	[Ir]123([CH]45[BH]678[BH]9%10%11[BH]246[BH]239[C]31([CH]14[BH]%1023[BH]7%111[BH]584)c1ccccc1)(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C
Title of publication	Syntheses, Structural Characterizations, and Reactivity Studies of Half-Sandwich Cobalt, Rhodium, and Iridium Metallatricarbadecaboranyl Complexes
Authors of publication	Berkeley, Emily R.; Perez-Gavilan, Ariane; Carroll, Patrick J.; Sneddon, Larry G.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	7
Pages of publication	1396
a	10.8239 ± 0.0002 Å
b	19.4299 ± 0.0004 Å
c	14.8809 ± 0.0003 Å
α	90°
β	92.985 ± 0.001°
γ	90°
Cell volume	3125.32 ± 0.11 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
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	0.0192
Residual factor for significantly intense reflections	0.0174
Weighted residual factors for significantly intense reflections	0.0414
Weighted residual factors for all reflections included in the refinement	0.0423
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
236808 (current)	2019-11-24	cif/ Adding structures of 4087459, 4087460, 4087461, 4087462, 4087463, 4087464, 4087465, 4087466, 4087467, 4087468, 4087469 via cif-deposit CGI script.	4087465.cif