Crystallography Open Database

Information card for entry 4128677

Preview

Coordinates	4128677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H51 Cl8 Ir O P4
Calculated formula	C55 H51 Cl8 Ir O P4
SMILES	[IrH]12([P](C[P+](C=2[P+](c2ccccc2)(c2ccccc2)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)C#[O].[Cl-].ClCCl.ClCCl.ClCCl
Title of publication	Quantifying the Donor Strength of Ligand-Stabilized Main Group Fragments.
Authors of publication	Maser, Leon; Schneider, Christian; Vondung, Lisa; Alig, Lukas; Langer, Robert
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	18
Pages of publication	7596 - 7604
a	12.265 ± 0.002 Å
b	24.523 ± 0.005 Å
c	22.176 ± 0.006 Å
α	90°
β	121.94 ± 0.02°
γ	90°
Cell volume	5660 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1044
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1575
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
221758 (current)	2019-11-03	cif/ Adding structures of 4128677 via cif-deposit CGI script.	4128677.cif