Information card for entry 7054033

Structure parameters

• Common name: Br8
• Formula: C20 H34 B Br N2
• Calculated formula: C20 H34 B Br N2
• SMILES: Brc1cc2n([B]([N]3=C(CC(C3C2)(C)C)C)(CCCC)CCCC)c1
• Title of publication: Regioselective β-pyrrolic electrophilic substitution of hydrodipyrrin‒dialkylboron complexes facilitates access to synthetic models for chlorophyll f
• Authors of publication: Liu, Mengran; Ptaszek, Marcin; Mass, Olga; Minkler, Daniel F.; Sommer, Roger D.; Bhaumik, Jayeeta; Lindsey, Jonathan S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 4
• Pages of publication: 1717
• a: 8.8715 ± 0.0003 Å
• b: 26.3874 ± 0.0012 Å
• c: 9.8079 ± 0.0004 Å
• α: 90°
• β: 115.588 ± 0.002°
• γ: 90°
• Cell volume: 2070.8 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0771
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No