Information card for entry 7241957

Structure parameters

• Formula: C24 H33 N5 O7 S
• Calculated formula: C24 H33 N5 O7 S
• SMILES: C1(=O)C(=CN(c2c1cnc(N1CC[NH2+]CC1)n2)CC)C(=O)O.C([C@@]12C(=O)C[C@@H](CC1)C2(C)C)S(=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: 6.7041 ± 0.0008 Å
• b: 11.8458 ± 0.001 Å
• c: 30.358 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2410.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No