Crystallography Open Database

Information card for entry 4088984

Preview

Coordinates	4088984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H41 Ir N O7 P
Calculated formula	C25 H41 Ir N O7 P
SMILES	[Ir]12([P](C(C)C)(C(C)C)Oc3c1c(ccc3OC)C[N]12CCOCCOCCOCCOCC1)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	18.127 ± 0.002 Å
b	7.9807 ± 0.0011 Å
c	19.276 ± 0.003 Å
α	90°
β	102.644 ± 0.007°
γ	90°
Cell volume	2721 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0284
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4088984.cif