Information card for entry 7711894

Structure parameters

• Formula: C50 H32 B F15 W Zr
• Calculated formula: C50 H32 B F15 W Zr
• SMILES: [WH2]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[B](c1c(c(c(c(c1F)F)F)F)[F][Zr]1234%10%11%12%13([c]%149[cH]5[cH]6[cH]7[cH]8%14)([cH]5[cH]4[cH]3[cH]2[cH]15)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1ccccc1.c1ccccc1
• 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: 9.4755 ± 0.0001 Å
• b: 17.8277 ± 0.0002 Å
• c: 24.953 ± 0.0002 Å
• α: 90°
• β: 93.234 ± 0.001°
• γ: 90°
• Cell volume: 4208.51 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0183
• Residual factor for significantly intense reflections: 0.0165
• Weighted residual factors for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections included in the refinement: 0.0365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No