Information card for entry 7241962

Structure parameters

• Formula: C30 H46 N10 O15
• Calculated formula: C30 H46 N10 O15
• SMILES: C(=O)(C(=O)[O-])[O-].C1(=O)C(=CN(c2c1cnc(N1CC[NH2+]CC1)n2)CC)C(=O)O.C1(=O)C(=CN(c2c1cnc(N1CC[NH2+]CC1)n2)CC)C(=O)O.O.O.O.O.O
• Title of publication: From pipemidic acid molecular salts to metal complexes and BioMOFs using mechanochemistry
• Authors of publication: Zábranský, Martin; Alves, Paula C.; Bravo, Catarina; Duarte, M. Teresa; André, Vânia
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 5
• Pages of publication: 1099 - 1109
• a: 7.592 ± 0.0003 Å
• b: 15.4924 ± 0.0007 Å
• c: 16.2129 ± 0.0008 Å
• α: 72.946 ± 0.003°
• β: 83.283 ± 0.002°
• γ: 81.684 ± 0.002°
• Cell volume: 1798.3 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No