Information card for entry 1519773

Structure parameters

• Formula: C18 H13 Br2 I N6
• Calculated formula: C18 H12.99 Br2 I N6
• SMILES: [I-](Br)Br.n1c(nc(nc1c1[nH+]cccc1)c1[nH+]cccc1)c1[nH+]cccc1
• Title of publication: C18H13Br2I1N6
• Authors of publication: Devillanova, Francesco; Aragoni, Carla; Arca, Massimiliano; Huth, Susanne L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2006
• Pages of publication: 255
• a: 10.9213 ± 0.0008 Å
• b: 11.8985 ± 0.0007 Å
• c: 14.892 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1935.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No