Information card for entry 4508949

Structure parameters

• Formula: C9 H15 I3 N2
• Calculated formula: C9 H15 I3 N2
• SMILES: [I-](I)I.n1c(c([n+](c(c1C)C)C)C)C
• 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: 9.24 ± 0.02 Å
• b: 11.56 ± 0.03 Å
• c: 14.01 ± 0.03 Å
• α: 90°
• β: 99.7 ± 0.1°
• γ: 90°
• Cell volume: 1475 ± 6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1578
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No