Information card for entry 7206177

Structure parameters

• Formula: C12 H34 Br2 N2 O2
• Calculated formula: C12 H34 Br2 N2 O2
• SMILES: C(CCCCC[N+](C)(C)C)[N+](C)(C)C.O.[Br-].O.[Br-]
• Title of publication: Solid-state synthesis of mixed trihalides via reversible absorption of dihalogens by non porous onium salts
• Authors of publication: Meazza, Lorenzo; Martí-Rujas, Javier; Terraneo, Giancarlo; Castiglioni, Chiara; Milani, Alberto; Pilati, Tullio; Metrangolo, Pierangelo; Resnati, Giuseppe
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 4427
• a: 7.3339 ± 0.0013 Å
• b: 18.292 ± 0.003 Å
• c: 7.0915 ± 0.0012 Å
• α: 90°
• β: 108.824 ± 0.004°
• γ: 90°
• Cell volume: 900.5 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.02
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No