Information card for entry 4085030

Structure parameters

• Formula: C80 H100 B4 Br4 O12 P4
• Calculated formula: C80 H100 B4 Br4 O12 P4
• SMILES: Brc1c([B]23[O]=P4(O[B]5([O]=P(O3)(O[B]3([O]=P(O5)(O[B]([O]=P(O2)(O3)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)(O4)c2ccccc2Br)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2ccccc2Br)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2ccccc2Br)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cccc1
• Title of publication: Synthesis of Borophosphonate Cage Compounds: Influence of Substituent and Concentration Effects on Product Distribution in Condensation Reactions of Aryl Phosphonic Acids and Boronic Acids
• Authors of publication: Liu, Qian; Contrella, Nathan D.; Filatov, Alexander S.; Jordan, Richard F.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 254
• a: 13.6221 ± 0.0008 Å
• b: 17.9989 ± 0.001 Å
• c: 20.9051 ± 0.0011 Å
• α: 81.418 ± 0.002°
• β: 80.698 ± 0.002°
• γ: 86.124 ± 0.002°
• Cell volume: 4996.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No