Information card for entry 7054035

Structure parameters

• Formula: C27 H39 B N2
• Calculated formula: C27 H39 B N2
• SMILES: [N]12=C(CC(C1=Cc1n(ccc1c1ccc(cc1)C)[B]2(CCCC)CCCC)(C)C)C
• 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: 9.077 ± 0.002 Å
• b: 16.466 ± 0.006 Å
• c: 18.163 ± 0.006 Å
• α: 90°
• β: 109.714 ± 0.008°
• γ: 90°
• Cell volume: 2555.6 ± 1.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1097
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.191
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No