Information card for entry 2210294

Structure parameters

• Chemical name: Tris(piperazinediium) bis[tris(pyridine-2,6-dicarboxylato)-κ^6^O,N,O';κ^2^O,N-indiate(III)] dodecahydrate
• Formula: C54 H78 In2 N12 O36
• Calculated formula: C54 H78 In2 N12 O36
• SMILES: c1(cccc2C(=O)O[In]3456([n]12)([n]1c(cccc1C(=O)O4)C(=O)O3)[n]1c(cccc1C(O6)=O)C(=O)O5)C(=O)[O-].[NH2+]1CC[NH2+]CC1.[NH2+]1CC[NH2+]CC1.O.O.O.O.O.O.c1(cccc2C(=O)O[In]3456([n]12)([n]1c(cccc1C(O4)=O)C(O3)=O)[n]1c(cccc1C(=O)O6)C(=O)O5)C(=O)[O-].[NH2+]1CC[NH2+]CC1.O.O.O.O.O.O
• Title of publication: Tris(piperazinediium) bis[tris(pyridine-2,6-dicarboxylato)-κ^6^<i>O</i>,<i>N</i>,<i>O</i>';κ^2^<i>O</i>,<i>N</i>-indate(III)] dodecahydrate
• Authors of publication: Aghabozorg, Hossein; Ghadermazi, Mohammad; Sheshmani, Shabnam; Nakhjavan, Bahar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2371 - m2373
• a: 10.5327 ± 0.0006 Å
• b: 18.1833 ± 0.001 Å
• c: 17.5903 ± 0.001 Å
• α: 90°
• β: 94.687 ± 0.005°
• γ: 90°
• Cell volume: 3357.6 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes