Information card for entry 2223625

Structure parameters

• Chemical name: <i>N</i>-(2-Bromobenzyl)-<i>N</i>'-(2-pyridyl)benzene-1,2-diamine
• Formula: C18 H16 Br N3
• Calculated formula: C18 H16 Br N3
• SMILES: Brc1c(CNc2c(Nc3ncccc3)cccc2)cccc1
• Title of publication: <i>N</i>-(2-Bromobenzyl)-<i>N</i>'-(2-pyridyl)benzene-1,2-diamine
• Authors of publication: Manjare, Sudesh T.; Singh, Harkesh B.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2640
• a: 7.9429 ± 0.0005 Å
• b: 9.5314 ± 0.0008 Å
• c: 11.0606 ± 0.0008 Å
• α: 98.741 ± 0.006°
• β: 90.727 ± 0.006°
• γ: 103.581 ± 0.006°
• Cell volume: 803.48 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes