Information card for entry 7239634

Structure parameters

• Formula: C24 H50 N10 Na2 Ni O24 S2
• Calculated formula: C24 H50 N10 Na2 Ni O24 S2
• SMILES: c1(ccc(cc1)S(=O)(=O)[O-])[N]1=NC2=C(N[Ni]31[N](=NC1=C(N3)N(C)C(=O)N(C)C1=O)c1ccc(S(=O)(=O)[O-])cc1)N(C)C(=O)N(C)C2=O.O.[Na+].O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O
• Title of publication: Metal‒organic architectures driven by a multifunctional 6-aminouracil spacer: structures, noncovalent interactions, and conductivity
• Authors of publication: Purkayastha, Atanu; Dhar, Sourab; Mondal, Suvra Prakash; Franconetti, Antonio; Frontera, Antonio; Ganguly, Rakesh; Kirillov, Alexander M.; Misra, Tarun Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 4
• Pages of publication: 829 - 840
• a: 8.1407 ± 0.0003 Å
• b: 8.7295 ± 0.0003 Å
• c: 15.6983 ± 0.0005 Å
• α: 78.8978 ± 0.0011°
• β: 79.5625 ± 0.001°
• γ: 88.0006 ± 0.0011°
• Cell volume: 1076.6 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No