Crystallography Open Database

Information card for entry 4516953

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Structure parameters

Formula	C49 H49 Cl4 F6 N O P2 Ru
Calculated formula	C49 H49 Cl4 F6 N O P2 Ru
SMILES	[Ru]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7)(Oc7c(c8c(cc7)cccc8)C=[N]1[C@H](c1ccccc1)C)[cH]1[c]5([cH]4[cH]2[c]3([cH]61)C(C)C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl
Title of publication	PPh<sub>3</sub> Propeller Diastereomers: Bonding Motif Ph<sub>PPh<sub>3</sub></sub> Face-On π-Ar in Half-Sandwich Compounds [(π-Ar)LL'MPPh<sub>3</sub>].
Authors of publication	Brunner, Henri; Balázs, Gábor; Tsuno, Takashi; Iwabe, Haruka
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	1
Pages of publication	982 - 990
a	10.429 ± 0.003 Å
b	16.431 ± 0.005 Å
c	14.06 ± 0.005 Å
α	90°
β	98.59 ± 0.014°
γ	90°
Cell volume	2382.3 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516953.cif
239648	2019-11-24	cif/ Adding structures of 4516951, 4516952, 4516953 via cif-deposit CGI script.	4516953.cif