Information card for entry 1507861

Structure parameters

• Formula: C42 H29 B Cl6 N4
• Calculated formula: C42 H29 B Cl6 N4
• SMILES: [B]1(n2c3c(c4c([nH]c5ccccc45)c(c3c3c2cccc3)c2ncccc2)c2[n]1cccc2)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Indolocarbazole-based ligands for ladder-type four-coordinate boron complexes.
• Authors of publication: Curiel, David; Más-Montoya, Miriam; Usea, Laura; Espinosa, Arturo; Orenes, Raúl A; Molina, Pedro
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3360 - 3363
• a: 17.7388 ± 0.0013 Å
• b: 18.7308 ± 0.0014 Å
• c: 22.8807 ± 0.0017 Å
• α: 90°
• β: 105.898 ± 0.002°
• γ: 90°
• Cell volume: 7311.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No