Information card for entry 4515028

Structure parameters

• Formula: C70 H70 B6 N6 O
• Calculated formula: C70 H70 B6 N6 O
• SMILES: OB1N(B(N(B(N1c1ccccc1)c1c(C)cccc1C)c1ccccc1)c1c(C)cccc1C)c1ccc(cc1)N1B(N(B(N(B1c1c(C)cccc1C)c1ccccc1)c1c(C)cccc1C)c1ccccc1)c1c(C)cccc1C
• 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: 18.861 ± 0.004 Å
• b: 22.39 ± 0.004 Å
• c: 14.82 ± 0.003 Å
• α: 90°
• β: 104.44 ± 0.03°
• γ: 90°
• Cell volume: 6061 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.176
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No