Information card for entry 7133123

Structure parameters

• Formula: C11 H11 N9 O
• Calculated formula: C11 H11 N9 O
• SMILES: Nc1n(C)cnc2[nH+]cnc12.[n-]1cnc(c1C#N)C#N.O
• Title of publication: Manganese(II) promotes prebiotically plausible non-enzymatic RNA ligation reactions.
• Authors of publication: Liu, Ziwei; Jiang, Clancy Zhijian; Bond, Andrew D.; Tosca, Nicholas J.; Sutherland, John D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 51
• Pages of publication: 6528 - 6531
• a: 6.4786 ± 0.0002 Å
• b: 15.6097 ± 0.0005 Å
• c: 13.6164 ± 0.0005 Å
• α: 90°
• β: 100.478 ± 0.002°
• γ: 90°
• Cell volume: 1354.05 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No