Crystallography Open Database

Information card for entry 4075740

Preview

Coordinates	4075740.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6
Formula	C25 H32 Hf Si2
Calculated formula	C25 H32 Hf Si2
SMILES	[Hf]123456789([c]%10([Si]([c]%115[cH]6[cH]7[c]58cccc[c]9%115)(C)C)[cH]1[cH]2[c]13cccc[c]4%101)(C[Si](C)(C)C)C
Title of publication	Synthesis, Ion Aggregation, Alkyl Bonding Modes, and Dynamics of 14-Electron Metallocenium Ion Pairs [(SBI)MCH2SiMe3+···X-] (M = Zr, Hf): Inner-Sphere (X = MeB(C6F5)3) versus Outer-Sphere (X = B(C6F5)4) Structures and the Implications for “Continuous” or “Intermittent” Alkene Polymerization Mechanisms
Authors of publication	Song, Fuquan; Lancaster, Simon J.; Cannon, Roderick D.; Schormann, Mark; Humphrey, Simon M.; Zuccaccia, Cristiano; Macchioni, Alceo; Bochmann, Manfred
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	6
Pages of publication	1315
a	14.3497 ± 0.0002 Å
b	12.5146 ± 0.0002 Å
c	13.9676 ± 0.0002 Å
α	90°
β	110.215 ± 0.0009°
γ	90°
Cell volume	2353.81 ± 0.06 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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