Crystallography Open Database

Information card for entry 4128679

Preview

Coordinates	4128679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H30 Cl2 Ir N O P2
Calculated formula	C29 H30 Cl2 Ir N O P2
SMILES	[IrH]12(Cl)([P](c3ccccc3)(c3ccccc3)CC[NH]2CC[P]1(c1ccccc1)c1ccccc1)C#[O].[Cl-]
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	10.6032 ± 0.0017 Å
b	11.7641 ± 0.0018 Å
c	12.732 ± 0.003 Å
α	97.86 ± 0.007°
β	109.324 ± 0.007°
γ	107.162 ± 0.005°
Cell volume	1382.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.014
Residual factor for significantly intense reflections	0.0132
Weighted residual factors for significantly intense reflections	0.0332
Weighted residual factors for all reflections included in the refinement	0.0335
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
221760 (current)	2019-11-03	cif/ Adding structures of 4128679 via cif-deposit CGI script.	4128679.cif