Information card for entry 7241961

Structure parameters

• Formula: C16 H25 N5 O8
• Calculated formula: C16 H25 N5 O8
• SMILES: C1(=O)C(=CN(c2c1cnc(N1CC[NH2+]CC1)n2)CC)C(=O)O.C(=O)(CO)[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: 7.2922 ± 0.0003 Å
• b: 7.8666 ± 0.0003 Å
• c: 17.1901 ± 0.0006 Å
• α: 81.064 ± 0.002°
• β: 79.634 ± 0.002°
• γ: 80.387 ± 0.002°
• Cell volume: 948.38 ± 0.06 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: 0.0937
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No