Information card for entry 7118774

Structure parameters

• Formula: C36 H24 B N
• Calculated formula: C36 H24 B N
• SMILES: B12C(=Cc3c(N2)cccc3)C(=C(c2ccc(cc12)C#Cc1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: The synthesis of BN-embedded tetraphenes and their photophysical properties.
• Authors of publication: Huang, Huanan; Pan, Zexiong; Cui, Chunming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 22
• Pages of publication: 4227 - 4230
• a: 9.942 ± 0.002 Å
• b: 16.9 ± 0.004 Å
• c: 18.738 ± 0.004 Å
• α: 105.481 ± 0.006°
• β: 92.118 ± 0.004°
• γ: 92.215 ± 0.005°
• Cell volume: 3028.2 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No