Information card for entry 1558793

Structure parameters

• Common name: Integration
• Formula: C15 H10 Br2 N2
• Calculated formula: C15 H10 Br2 N2
• SMILES: Brc1nc(cc1)=C(c1[nH]c(Br)cc1)c1ccccc1
• Title of publication: Crystal Structure of 1,9-Dibromo-5-phenyldipyrrin, Tetrapyrrole Synthesis Derivative and Free Base Ligand of BODIPY Building Blocks
• Authors of publication: O’SHEA, Donal F.; SOMMER, Roger D.; TANIGUCHI, Masahiko; LINDSEY, Jonathan S.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2020
• Journal volume: 36
• Journal issue: 0
• Pages of publication: 21 - 22
• a: 9.9415 ± 0.0001 Å
• b: 15.8691 ± 0.0003 Å
• c: 10.216 ± 0.0002 Å
• α: 90°
• β: 118.805 ± 0.001°
• γ: 90°
• Cell volume: 1412.28 ± 0.04 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No