Crystallography Open Database

Information card for entry 4516951

Preview

Coordinates	4516951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H30 Cl N O Ru
Calculated formula	C29 H30 Cl N O Ru
SMILES	[Ru]123456(Cl)(Oc7c(C=[N]1[C@H](c1ccccc1)C)ccc1c7cccc1)[cH]1[c]2([cH]3[cH]5[c]4([cH]61)C(C)C)C
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	9.044 ± 0.003 Å
b	13.524 ± 0.003 Å
c	20.436 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2499.5 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
239648 (current)	2019-11-24	cif/ Adding structures of 4516951, 4516952, 4516953 via cif-deposit CGI script.	4516951.cif