Crystallography Open Database

Information card for entry 4086401

Preview

Coordinates	4086401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H40 Cl Ir N O6 P
Calculated formula	C24 H40 Cl Ir N O6 P
SMILES	[IrH]12(Cl)([P](Oc3cccc(c23)C[N]21CCOCCOCCOCCOCC2)(C(C)C)C(C)C)C#[O]
Title of publication	Diverse Cation-Promoted Reactivity of Iridium Carbonyl Pincer-Crown Ether Complexes
Authors of publication	Grajeda, Javier; Kita, Matthew R.; Gregor, Lauren C.; White, Peter S.; Miller, Alexander J. M.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Pages of publication	306 - 316
a	9.7702 ± 0.0005 Å
b	11.7884 ± 0.0006 Å
c	11.7937 ± 0.0006 Å
α	90°
β	91.0496 ± 0.0016°
γ	90°
Cell volume	1358.11 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0181
Residual factor for significantly intense reflections	0.0181
Weighted residual factors for significantly intense reflections	0.0473
Weighted residual factors for all reflections included in the refinement	0.0474
Goodness-of-fit parameter for all reflections included in the refinement	1.157
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
176444 (current)	2016-02-15	cif/ Updating files of 4086401 Original log message: Separating journal page numbers, which were accidentally combined together.	4086401.cif
176443	2016-02-15	cif/ Adding structures of 4086401, 4086402 via cif-deposit CGI script.	4086401.cif