Information card for entry 4037000

Structure parameters

• Formula: C56 H58 B2 N4 O2
• Calculated formula: C56 H58 B2 N4 O2
• SMILES: O(c1cccc2c3n(c4c5B(Nc6c(c5n(c4c3B(Nc12)c1ccccc1)c1ccc(cc1)CCCCCC)cccc6OC)c1ccccc1)c1ccc(cc1)CCCCCC)C
• Title of publication: Synthesis and Properties of Ladder-Type BN-Heteroacenes and Diazabenzoindoles Built on a Pyrrolopyrrole Scaffold.
• Authors of publication: Tasior, Mariusz; Gryko, Daniel T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6580 - 6586
• a: 14.0381 ± 0.0011 Å
• b: 14.1845 ± 0.0011 Å
• c: 14.876 ± 0.0012 Å
• α: 80.151 ± 0.005°
• β: 62.153 ± 0.005°
• γ: 63.603 ± 0.004°
• Cell volume: 2343.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1466
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2108
• Weighted residual factors for all reflections included in the refinement: 0.2295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No