Information card for entry 7116776

Structure parameters

• Formula: C66 H55 N2 Np O7 P5
• Calculated formula: C66 H55 N2 Np O7 P5
• SMILES: [Np]12(=O)(=O)([O]=P(c3ccccc3)(c3ccccc3)c3ccccc3)([O]=P(c3ccccc3)(c3ccccc3)N=P(c3ccccc3)(c3ccccc3)O1)[O]=P(c1ccccc1)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)O2
• Title of publication: Neptunyl(VI) centred visible LMCT emission directly observable in the presence of uranyl(VI)
• Authors of publication: Sean D. Woodall; Adam N. Swinburne; Nidhu lal Banik; Andrew Kerridge; Poppy Di Pietro; Christian Adam; Peter Kaden; Louise S. Natrajan
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5402
• a: 13.61157 ± 0.00019 Å
• b: 16.5891 ± 0.0002 Å
• c: 26.4952 ± 0.0004 Å
• α: 90°
• β: 91.6657 ± 0.0013°
• γ: 90°
• Cell volume: 5980.19 ± 0.14 ų
• Cell temperature: 150.03 ± 0.18 K
• Ambient diffraction temperature: 150.03 ± 0.18 K
• Number of distinct elements: 6
• 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: 0.0265
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No