Crystallography Open Database

Information card for entry 4128681

Preview

Coordinates	4128681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H33 Cl4 Ir N2 O P2
Calculated formula	C33 H33 Cl4 Ir N2 O P2
SMILES	[IrH]12([P](c3ccccc3)(CCN3C=2N(CC[P]1(c1ccccc1)c1ccccc1)C=C3)c1ccccc1)(Cl)C#[O].[Cl-].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	14.0605 ± 0.0006 Å
b	14.4113 ± 0.0006 Å
c	19.6677 ± 0.0009 Å
α	88.181 ± 0.002°
β	79.515 ± 0.002°
γ	63.887 ± 0.001°
Cell volume	3513.5 ± 0.3 Å³
Cell temperature	100 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	0.0324
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
221762 (current)	2019-11-03	cif/ Adding structures of 4128681 via cif-deposit CGI script.	4128681.cif