Information card for entry 2013896

Structure parameters

• Formula: C14 H13 Br N4
• Calculated formula: C14 H13 Br N4
• SMILES: Brc1c(cccc1Cn1nccc1)Cn1nccc1
• Title of publication: 1-Bromo-2,6-bis[(pyrazol-1-yl)methyl]benzene
• Authors of publication: Canty, Allan J.; Honeyman, R.Thomas; Skelton, Brian W.; White, Allan H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o98 - o99
• a: 10.758 ± 0.006 Å
• b: 8.951 ± 0.005 Å
• c: 8.425 ± 0.005 Å
• α: 111.24 ± 0.04°
• β: 100.94 ± 0.04°
• γ: 105.74 ± 0.04°
• Cell volume: 689.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.077
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections: 1.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes