Information card for entry 1519570

Structure parameters

• Formula: C14 H12 Br3 N3
• Calculated formula: C14 H12 Br3 N3
• SMILES: Brc1[nH]c(c(Br)c1Br)C(C)(c1[nH]ccc1)c1[nH]ccc1
• Title of publication: 1,1-bis(2-Pyrrolyl)-1-(3,4,5-tribromo-2-pyrrolyl)ethane
• Authors of publication: Hursthouse, Michael B.; Gale, Phil A.; Light, Mark E.; Warriner, C. N.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 45
• a: 17.13 ± 0.04 Å
• b: 10.965 ± 0.008 Å
• c: 17.45 ± 0.015 Å
• α: 90°
• β: 114.25 ± 0.07°
• γ: 90°
• Cell volume: 2988 ± 8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No