Information card for entry 2005031

Structure parameters

• Chemical name: Tris(η^5^-cyclopentadienyl)phenolatoneptunium(IV)
• Formula: C21 H20 Np O
• Calculated formula: C21 H20 Np O
• SMILES: [Np]123456789%10%11%12(Oc%13ccccc%13)([cH]%13[cH]4[cH]3[cH]2[cH]1%13)([cH]1[cH]5[cH]6[cH]7[cH]81)[cH]1[cH]%12[cH]%11[cH]%10[cH]91
• Title of publication: Tris(η^5^-cyclopentadienyl)phenolatoneptunium(IV)
• Authors of publication: De Ridder, D. J. A.; Apostolidis, C.; Rebizant, J.; Kanellakopulos, B.; Maier, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1436 - 1438
• a: 8.37 ± 0.003 Å
• b: 8.8948 ± 0.0014 Å
• c: 23.441 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1745.2 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.0765
• Goodness-of-fit parameter for all reflections: 0.978
• Goodness-of-fit parameter for significantly intense reflections: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No