Information card for entry 7116777

Structure parameters

• Common name: [U(TPIP)2Ph3PO)
• Chemical name: 2
• Formula: C67 H57 Cl2 N2 O7 P5 U
• Calculated formula: C67 H57 Cl2 N2 O7 P5 U
• SMILES: [U]12([O]=P(c3ccccc3)(c3ccccc3)c3ccccc3)(=O)(=O)([O]=P(N=P(O1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(N=P(O2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• 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: 9.7808 ± 0.0005 Å
• b: 23.697 ± 0.0007 Å
• c: 26.1815 ± 0.0008 Å
• α: 90°
• β: 95.334 ± 0.004°
• γ: 90°
• Cell volume: 6042 ± 0.4 ų
• Cell temperature: 101.8 ± 0.3 K
• Ambient diffraction temperature: 101.8 ± 0.3 K
• Number of distinct elements: 7
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No