Information card for entry 4508953

Structure parameters

• Formula: C8 H14 Cl2 N2 O8
• Calculated formula: C8 H14 Cl2 N2 O8
• SMILES: Cc1[nH+]c(C)c(C)[nH+]c1C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Charge-Modulated Associates of Anionic Donors with Cationic π-Acceptors: Crystal Structures of Ternary Synthons Leading to Molecular Wires
• Authors of publication: Lu, Jianjiang; Kochi, Jay K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 291
• a: 10.962 ± 0.012 Å
• b: 9.79 ± 0.012 Å
• c: 12.7 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1363 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No