Information card for entry 7711890

Structure parameters

• Formula: C51 H30 B F20 N W Zr
• Calculated formula: C51 H30 B F20 N W Zr
• SMILES: [WH2]12345678([c]9([Zr]%10%11%12%13%14%15%16%17([n]%18cc(C)cc(C)c%18)([cH]%18[cH]%17[cH]%14[cH]%13[cH]%16%18)[cH]%13[cH]%15[cH]%12[cH]%11C%10%13)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
• 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: 14.7488 ± 0.0006 Å
• b: 17.4771 ± 0.0006 Å
• c: 18.3105 ± 0.0007 Å
• α: 90°
• β: 106.64 ± 0.001°
• γ: 90°
• Cell volume: 4522.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0197
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Ka
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No