Information card for entry 7221682

Structure parameters

• Formula: C19 H26 N6 O13
• Calculated formula: C19 H26 N6 O13
• SMILES: c1(cc(cc(c1)n1c[nH+]cc1)n1c[nH+]cc1)n1c[nH+]cc1.C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)O)[O-].O.O.O.O.O
• Title of publication: Supramolecular open-framework architectures based on dicarboxylate H-bond acceptors and polytopic cations with three/four N‒H+donor units
• Authors of publication: Mouchaham, Georges; Gualino, Marion; Roques, Nans; Duhayon, Carine; Brandès, Stéphane; Sutter, Jean-Pascal
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 46
• Pages of publication: 8906
• a: 13.3011 ± 0.0004 Å
• b: 24.6348 ± 0.0006 Å
• c: 7.1285 ± 0.0002 Å
• α: 90°
• β: 96.565 ± 0.003°
• γ: 90°
• Cell volume: 2320.48 ± 0.11 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0373
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.0413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0385
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No