Information card for entry 1508200

Structure parameters

• Formula: C21 H17 Br N2 O
• Calculated formula: C21 H17 Br N2 O
• SMILES: c1cccc2c1[n+]1c(c3c2cccc3)N(CC1)c1ccc(cc1)O.[Br-]
• Title of publication: Integrated 3D-printed reactionware for chemical synthesis and analysis.
• Authors of publication: Symes, Mark D.; Kitson, Philip J.; Yan, Jun; Richmond, Craig J.; Cooper, Geoffrey J. T.; Bowman, Richard W.; Vilbrandt, Turlif; Cronin, Leroy
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 349 - 354
• a: 9.0792 ± 0.0003 Å
• b: 13.8548 ± 0.0004 Å
• c: 13.5655 ± 0.0004 Å
• α: 90°
• β: 101.341 ± 0.003°
• γ: 90°
• Cell volume: 1673.09 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No