Information card for entry 4508952

Structure parameters

• Formula: C8 H14 Br2 N2
• Calculated formula: C8 H14 Br2 N2
• SMILES: c1(C)[nH+]c(c(C)[nH+]c1C)C.[Br-].[Br-]
• 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: 8.9195 ± 0.0018 Å
• b: 11.019 ± 0.002 Å
• c: 10.642 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1045.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No