Information card for entry 7206178

Structure parameters

• Formula: C12 H34 Cl2 N2 O2
• Calculated formula: C12 H34 Cl2 N2 O2
• SMILES: C[N+](C)(CCCCCC[N+](C)(C)C)C.O.[Cl-].O.[Cl-]
• 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: 7.4621 ± 0.001 Å
• b: 8.1058 ± 0.0011 Å
• c: 8.4022 ± 0.0011 Å
• α: 94.013 ± 0.01°
• β: 116.002 ± 0.012°
• γ: 99.107 ± 0.011°
• Cell volume: 445.42 ± 0.12 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No