Information card for entry 1502764

Structure parameters

• Formula: C22 H23 Br2 N3 O3
• Calculated formula: C22 H23 Br2 N3 O3
• SMILES: COc1ccc(cc1)c1cc(nc(c1)c1[nH+]cccc1)c1cccc[nH+]1.[Br-].O.[Br-].O
• Title of publication: Intriguing pi(+)-pi Interaction in crystal packing.
• Authors of publication: Das, Amrita; Jana, Atish Dipankar; Seth, Saikat Kumar; Dey, Biswajit; Choudhury, Somnath Ray; Kar, Tanusree; Mukhopadhyay, Subrata; Singh, N. Jiten; Hwang, In-Chul; Kim, Kwang S.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 12
• Pages of publication: 4166 - 4170
• a: 8.2416 ± 0.001 Å
• b: 11.2464 ± 0.0014 Å
• c: 13.9496 ± 0.0019 Å
• α: 104.279 ± 0.008°
• β: 106.169 ± 0.01°
• γ: 105.466 ± 0.011°
• Cell volume: 1122.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No