Information card for entry 7202798

Structure parameters

• Formula: C12 H16 Cl6 N2 O3
• Calculated formula: C12 H16 Cl6 N2 O3
• SMILES: [Cl-].Clc1c(cc(c(c1)c1cc(c(cc1Cl)[NH3+])Cl)Cl)[NH3+].O.O.[Cl-].O
• Title of publication: Structural consequences of benzidine dihydrochloride substitution in the solid state
• Authors of publication: Dobrzycki, Lukasz; Woźniak, Krzysztof
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 1029
• a: 14.938 ± 0.002 Å
• b: 5.2272 ± 0.0008 Å
• c: 13.1403 ± 0.0016 Å
• α: 90°
• β: 109.792 ± 0.013°
• γ: 90°
• Cell volume: 965.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.789
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No