Information card for entry 4108680

Structure parameters

• Chemical name: Bis(permethylpentalene)dinickel(II)
• Formula: C28 H36 Ni2
• Calculated formula: C28 H36 Ni2
• SMILES: [c]12([c]3(C)[c]4([c]567[c]8([c]9([c]%10([c]%1115[Ni]15%12%13%142346[c]234[c]1(C5([c]%12([c]1%133[c]3([c]5([c]2(C)[Ni]789%10%11%144135)C)C)C)C)C)C)C)C)C)C
• Title of publication: Homoleptic Permethylpentalene Complexes: "Double Metallocenes" of the First-Row Transition Metals
• Authors of publication: Andrew E. Ashley; Robert T. Cooper; Gregory G. Wildgoose; Jennifer C. Green; Dermot O'Hare
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 15662 - 15677
• a: 9.6285 ± 0.0003 Å
• b: 12.3192 ± 0.0004 Å
• c: 10.2589 ± 0.0004 Å
• α: 90°
• β: 108.67 ± 0.0016°
• γ: 90°
• Cell volume: 1152.83 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.0554
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No