Information card for entry 2240628

Structure parameters

• Chemical name: <i>catena</i>-poly[[[bis(1,4-diazoniabicyclo[2.2.2]octane) [tetraachloridoantimonate(III)]-μ-chlorido-[tetrachloridoantimonate(III)]-μ-chlorido]] monohydrate]
• Formula: C12 H30 Cl10 N4 O Sb2
• Calculated formula: C12 H30 Cl10 N4 O Sb2
• SMILES: O.C1C[NH+]2CC[NH+]1CC2.C1C[NH+]2CC[NH+]1CC2.Cl[Sb](Cl)(Cl)(Cl)(Cl)[Cl-].Cl[Sb](Cl)(Cl)[Cl-]
• Title of publication: Crystal structure of a new hybrid antimony‒halide-based compound for possible non-linear optical applications
• Authors of publication: Ben Rhaiem, Tarek; Boughzala, Habib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 498 - 501
• a: 29.122 ± 0.003 Å
• b: 8.4029 ± 0.001 Å
• c: 11.358 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2779.4 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes