Information card for entry 4515027

Structure parameters

• Formula: C84 H90 B6 N6
• Calculated formula: C84 H90 B6 N6
• SMILES: Cc1cc(c(B2N(B(N(B(N2c2ccccc2)c2c(cc(cc2C)C)C)c2ccc(N3B(N(B(c4c(cc(cc4C)C)C)N(B3c3c(cc(cc3C)C)C)c3ccccc3)c3ccccc3)c3c(cc(cc3C)C)C)cc2)c2c(cc(cc2C)C)C)c2ccccc2)c(c1)C)C
• Title of publication: Structural Properties of Highly Doped Borazino Polyphenylenes Obtained through Condensation Reaction.
• Authors of publication: Dosso, Jacopo; Marinelli, Davide; Demitri, Nicola; Bonifazi, Davide
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 9343 - 9351
• a: 21.268 ± 0.004 Å
• b: 14.952 ± 0.003 Å
• c: 22.475 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7147 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No