Information card for entry 2229796

Structure parameters

• Chemical name: Tris(piperazine-1,4-diium) bis[hexachloridoindate(III)] tetrahydrate
• Formula: C12 H44 Cl12 In2 N6 O4
• Calculated formula: C12 H44 Cl12 In2 N6 O4
• SMILES: C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.[Cl-][In]([Cl-])([Cl-])(Cl)(Cl)Cl.O.O.C1C[NH2+]CC[NH2+]1.[Cl-][In]([Cl-])([Cl-])(Cl)(Cl)Cl.O.O
• Title of publication: Tris(piperazine-1,4-diium) bis[hexachloridoindate(III)] tetrahydrate
• Authors of publication: Bouacida, Sofiane; Belhouas, Ratiba; Fantazi, Boubakeur; Boudaren, Chaouki; Roisnel, Thierry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m400 - m401
• a: 7.9267 ± 0.0003 Å
• b: 10.094 ± 0.0003 Å
• c: 11.8265 ± 0.0005 Å
• α: 89.78 ± 0.001°
• β: 89.634 ± 0.001°
• γ: 73.087 ± 0.002°
• Cell volume: 905.31 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes