Information card for entry 7205208

Structure parameters

• Formula: C18 H11 I N2
• Calculated formula: C18 H11 I N2
• SMILES: Ic1ccc(c2nc3c4ncccc4ccc3cc2)cc1
• Title of publication: Columnar supramolecular architecture of crystals of 2-(4-Iodophenyl)-1,10-phenanthroline derived from values of intermolecular interaction energy
• Authors of publication: Shishkin, Oleg V.; Dyakonenko, Viktorya V.; Maleev, Andrey V.; Schollmeyer, Dieter; Vysotsky, Myroslav O.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 800
• a: 8.9604 ± 0.0003 Å
• b: 17.5585 ± 0.0006 Å
• c: 9.195 ± 0.0003 Å
• α: 90°
• β: 95.2519 ± 0.0017°
• γ: 90°
• Cell volume: 1440.59 ± 0.08 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0247
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No