Information card for entry 7151700

Structure parameters

• Formula: C7 H3 Br N4
• Calculated formula: C7 H3 Br N4
• SMILES: Brc1cc(c(N=N#N)cc1)C#N
• Title of publication: Flow synthesis of organic azides and the multistep synthesis of imines and amines using a new monolithic triphenylphosphine reagent.
• Authors of publication: Smith, Catherine J.; Smith, Christopher D.; Nikbin, Nikzad; Ley, Steven V.; Baxendale, Ian R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1927 - 1937
• a: 7.4355 ± 0.0001 Å
• b: 8.5948 ± 0.0002 Å
• c: 13.7214 ± 0.0003 Å
• α: 88.715 ± 0.001°
• β: 89.784 ± 0.001°
• γ: 68.818 ± 0.001°
• Cell volume: 817.43 ± 0.03 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No