Information card for entry 7239636

Structure parameters

• Common name: rgtm30m
• Formula: C12 H18 N5 Na O8 S
• Calculated formula: C12 H18 N5 Na O8 S
• SMILES: C1(=C(N)N(C)C(=O)N(C1=O)C)/N=N/c1ccc(S(=O)(=O)[O-])cc1.[Na+].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: 7.7666 ± 0.0007 Å
• b: 10.535 ± 0.0009 Å
• c: 20.5005 ± 0.0017 Å
• α: 90°
• β: 90.853 ± 0.003°
• γ: 90°
• Cell volume: 1677.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No