Information card for entry 4077432

Structure parameters

• Formula: C34 H40 Zr
• Calculated formula: C34 H40 Zr
• SMILES: [c]123[c]45[c]6([cH]7[cH]2[Zr]289%10%113567([c]3([c]5%10[c]9([cH]8[cH]23)CCCC5)CC1)[C@@H]1[C@H]([C@@H]2[C@@H]3C[C@H]([C@H]%112)C=C3)[C@H]2C=C[C@@H]1C2)CCCC4.[c]123[c]45[c]6([cH]7[cH]2[Zr]289%10%113567([c]3([c]5%10[c]9([cH]8[cH]23)CCCC5)CC1)[C@H]1[C@@H]([C@H]2[C@H]3C[C@@H]([C@@H]%112)C=C3)[C@@H]2C=C[C@H]1C2)CCCC4
• Title of publication: Synthesis and Structural Investigation of Stable Zirconacyclopentanes Which Bear Additional Functional Groups
• Authors of publication: Sun, Hongsui; Burlakov, Vladimir V.; Spannenberg, Anke; Baumann, Wolfgang; Arndt, Perdita; Rosenthal, Uwe
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 25
• Pages of publication: 5472
• a: 13.037 ± 0.003 Å
• b: 15.717 ± 0.003 Å
• c: 25.071 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5137.1 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections: 0.1497
• Weighted residual factors for significantly intense reflections: 0.1387
• Goodness-of-fit parameter for all reflections: 0.923
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No