Crystallography Open Database

Information card for entry 4088983

Preview

Coordinates	4088983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H42 I Ir N O6 P
Calculated formula	C25 H42 I Ir N O6 P
SMILES	[Ir]12(c3c(cccc3C[N]31CCOCCOCCOCCOCC3)O[P]2(C(C)C)C(C)C)(I)(C)C#[O]
Title of publication	Modulating the Elementary Steps of Methanol Carbonylation by Bridging the Primary and Secondary Coordination Spheres
Authors of publication	Gregor, Lauren C.; Grajeda, Javier; Kita, Matthew R.; White, Peter S.; Vetter, Andrew J.; Miller, Alexander J. M.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	17
Pages of publication	3074
a	9.3658 ± 0.0002 Å
b	14.7653 ± 0.0003 Å
c	40.8371 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5647.3 ± 0.2 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0705
Goodness-of-fit parameter for all reflections included in the refinement	1.172
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237909 (current)	2019-11-24	cif/ Adding structures of 4088983, 4088984, 4088985 via cif-deposit CGI script.	4088983.cif