Information card for entry 4301167

Structure parameters

• Formula: C104 H59 N3 O2 Zr
• Calculated formula: C104 H59 N3 O2 Zr
• SMILES: [c-]12c3c4c5c1C1(c6c7C5(c5c8C4(c4c9C3(c3c%10C2(c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[Zr]([O]1CCCC1)([O]1CCCC1)(N(C)C)(N(C)C)N(C)C
• Title of publication: Pentaarylfullerenes as Noncoordinating Cyclopentadienyl Anions
• Authors of publication: Marco W. Bouwkamp; Auke Meetsma
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8 - 9
• a: 14.309 ± 0.003 Å
• b: 18.453 ± 0.003 Å
• c: 26.167 ± 0.005 Å
• α: 90°
• β: 96.175 ± 0.003°
• γ: 90°
• Cell volume: 6869 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.2276
• Residual factor for significantly intense reflections: 0.139
• Weighted residual factors for significantly intense reflections: 0.2271
• Weighted residual factors for all reflections included in the refinement: 0.2346
• Goodness-of-fit parameter for all reflections included in the refinement: 3.362
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4301162
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No