Information card for entry 4508947

Structure parameters

• Formula: C8 H18 Cl2 N2 O2
• Calculated formula: C8 H18 Cl2 N2 O2
• SMILES: Cc1c(C)[nH+]c(C)c(C)[nH+]1.[Cl-].O.[Cl-].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: 6.68 ± 0.005 Å
• b: 10.633 ± 0.009 Å
• c: 9.205 ± 0.007 Å
• α: 90°
• β: 105.819 ± 0.018°
• γ: 90°
• Cell volume: 629.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No