Information card for entry 7021900

Structure parameters

• Formula: C34 H36 Zr2
• Calculated formula: C34 H36 Zr2
• SMILES: [Zr]123456789%10([C]%11[Zr]%12%13%14%15%16%17%18%19([C]#%11C(C)(C)C)([CH]1=[CH]%10c1ccccc1)([cH]1[cH]%19[cH]%13[cH]%12[cH]%181)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Formation and structural characterization of a five-membered zirconacycloallenoid.
• Authors of publication: Bender, Georg; Kehr, Gerald; Daniliuc, Constantin G.; Wibbeling, Birgit; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 41
• Pages of publication: 14673 - 14676
• a: 8.2886 ± 0.0002 Å
• b: 13.2145 ± 0.0003 Å
• c: 15.2253 ± 0.0004 Å
• α: 67.337 ± 0.001°
• β: 85.182 ± 0.001°
• γ: 83.609 ± 0.001°
• Cell volume: 1527.76 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No