Crystallography Open Database

Information card for entry 4516952

Preview

Coordinates	4516952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H45 F6 N O P2 Ru
Calculated formula	C47 H45 F6 N O P2 Ru
SMILES	[Ru]123456(Oc7c8ccccc8ccc7C=[N]5[C@H](c5ccccc5)C)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[c]5([cH]1[cH]2[c]3([cH]6[cH]45)C(C)C)C.[P](F)(F)(F)(F)(F)[F-]
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	10.5006 ± 0.0001 Å
b	17.8634 ± 0.0001 Å
c	34.4468 ± 0.0001 Å
α	90°
β	98.1 ± 0.001°
γ	90°
Cell volume	6396.95 ± 0.07 Å³
Cell temperature	110 ± 0.02 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
252051 (current)	2020-05-14	cif/4 Fixing Z values and formulae	4516952.cif
239648	2019-11-24	cif/ Adding structures of 4516951, 4516952, 4516953 via cif-deposit CGI script.	4516952.cif