Information card for entry 4124201

Structure parameters

• Formula: C88 H128 Cl N8 Np O
• Calculated formula: C84 H120 Cl N8 Np
• SMILES: c1cc(cc2c3cc(cc[n]3[Np]3([n]12)([n]1ccc(C(C)(C)C)cc1c2cc(cc[n]23)C(C)(C)C)(=Nc1c(cccc1C(C)C)C(C)C)(Cl)=Nc1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C.Nc1c(cccc1C(C)C)C(C)C.Nc1c(cccc1C(C)C)C(C)C
• Title of publication: A Linear trans-Bis(imido) Neptunium(V) Actinyl Analog: Np(V)(NDipp)2((t)Bu2bipy)2Cl (Dipp = 2,6-(i)Pr2C6H3).
• Authors of publication: Brown, Jessie L.; Batista, Enrique R.; Boncella, James M.; Gaunt, Andrew J.; Reilly, Sean D.; Scott, Brian L.; Tomson, Neil C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9583 - 9586
• a: 16.8964 ± 0.0009 Å
• b: 21.2575 ± 0.0012 Å
• c: 24.1461 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8672.7 ± 0.8 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No