Information card for entry 7711893

Structure parameters

• Formula: C46 H36 B F15 W Zr
• Calculated formula: C46 H36 B F15 W Zr
• SMILES: [WH2]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)/C(=C(\[Zr]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81)C)C(C)(C)C.[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)C
• Title of publication: Tweaking the bridge in metallocene Zr(IV)/W(IV) bimetallic hydrides.
• Authors of publication: Fernando, Selwin; Landrini, Martina; Macchioni, Alceo; Hughes, David L.; Budzelaar, Peter H. M.; Rocchigiani, Luca
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 394 - 408
• a: 9.48527 ± 0.00008 Å
• b: 22.02675 ± 0.00015 Å
• c: 10.72318 ± 0.0001 Å
• α: 90°
• β: 116.046 ± 0.0011°
• γ: 90°
• Cell volume: 2012.86 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0121
• Residual factor for significantly intense reflections: 0.012
• Weighted residual factors for significantly intense reflections: 0.0289
• Weighted residual factors for all reflections included in the refinement: 0.029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No