Information card for entry 7704083

Structure parameters

• Formula: C12 H30 Cl4 N3 Np O5
• Calculated formula: C12 H30 Cl4 N3 Np O5
• SMILES: [Np](Cl)(Cl)(Cl)(Cl)(=O)=O.O1CC[NH2+]CC1.O1CC[NH2+]CC1.O1CC[NH2+]CC1
• Title of publication: Impacts of hydrogen bonding interactions with Np(v/vi)O₂Cl₄ complexes: vibrational spectroscopy, redox behavior, and computational analysis.
• Authors of publication: Pyrch, Mikaela M.; Bjorklund, Jennifer L.; Williams, James M.; Parr Iv, Daniel L.; Mason, Sara E.; Leddy, Johna; Forbes, Tori Z.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 20
• Pages of publication: 6854 - 6866
• a: 7.3582 ± 0.0004 Å
• b: 20.4362 ± 0.0011 Å
• c: 14.4158 ± 0.0008 Å
• α: 90°
• β: 96.69 ± 0.002°
• γ: 90°
• Cell volume: 2153 ± 0.2 ų
• Cell temperature: 107 ± 2 K
• Ambient diffraction temperature: 107 ± 2 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: 0.0139
• Residual factor for significantly intense reflections: 0.0124
• Weighted residual factors for significantly intense reflections: 0.0293
• Weighted residual factors for all reflections included in the refinement: 0.0296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No