Crystallography Open Database

Information card for entry 4128678

Preview

Coordinates	4128678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H48 B Br Cl3 Ir O P4
Calculated formula	C52 H48 B Br Cl3 Ir O P4
SMILES	[Br-].ClCCl.C([IrH]12(Cl)[P](c3ccccc3)(c3ccccc3)C[P](c3ccccc3)(c3ccccc3)[BH]1[P+](c1ccccc1)(c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)#[O]
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	23.3229 ± 0.0007 Å
b	16.5703 ± 0.0005 Å
c	25.209 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	9742.5 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.159
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
221759 (current)	2019-11-03	cif/ Adding structures of 4128678 via cif-deposit CGI script.	4128678.cif