Crystallography Open Database

Information card for entry 7123819

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Coordinates	7123819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H34 F6 P2 Ru
Calculated formula	C33 H34 F6 P2 Ru
SMILES	[Ru]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7)([cH]7[cH]4[cH]3[cH]2[cH]17)=C(C)C1=C(CCCC1)[CH]5=[CH2]6.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Reactivity of a metallacyclopentatriene intermediate: metal-to-ligand-to-metal re-migration of a phosphine ligand versus a 1,2 hydrogen shift
Authors of publication	Ruba, Eva; Mereiter, Kurt; Schmid, Roland; Kirchner, Karl
Journal of publication	Chemical Communications
Year of publication	2001
Journal volume	19
Pages of publication	1996 - 1997
a	9.952 ± 0.005 Å
b	15.229 ± 0.007 Å
c	10.059 ± 0.006 Å
α	90°
β	92.86 ± 0.01°
γ	90°
Cell volume	1522.6 ± 1.4 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
216935 (current)	2019-07-10	cif/ Adding structures of 7123819 via cif-deposit CGI script.	7123819.cif