Information card for entry 4067416

Structure parameters

• Formula: C13 H12
• Calculated formula: C13 H12
• SMILES: C1(=Cc2c(C1)cccc2)/C=C/C=C
• Title of publication: Functional Group Chemistry at the Group 4 Bent Metallocene Framework: [2+2] Cycloaddition of the Parent Bis(vinyl-Cp/vinyl-Ind)ZrCl2Systems
• Authors of publication: Greger, Ingo; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 860
• a: 5.8395 ± 0.0003 Å
• b: 24.4958 ± 0.0011 Å
• c: 14.0249 ± 0.0007 Å
• α: 90°
• β: 91.506 ± 0.002°
• γ: 90°
• Cell volume: 2005.47 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 2
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No