Information card for entry 7033658

Structure parameters

• Formula: C48 H18 B2 Cl6 N12 O
• Calculated formula: C48 H18 B2 Cl6 N12 O
• SMILES: Clc1cc2c3n4c(N=c5[n]6c(N=c7n(c(=N3)c3c7cc(Cl)c(Cl)c3)[B]46O[B]34[n]6c7=Nc8n4c(N=c4n3c(=Nc6c3c7cccc3)c3ccccc43)c3ccccc83)c3c5cc(Cl)c(Cl)c3)c2cc1Cl
• Title of publication: Process for the synthesis of symmetric and unsymmetric oxygen bridged dimers of boron subphthalocyanines (μ-oxo-(BsubPc)2s).
• Authors of publication: Dang, Jeremy D.; Fulford, Mabel V.; Kamino, Brett A.; Paton, Andrew S.; Bender, Timothy P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 9
• Pages of publication: 4280 - 4288
• a: 19.7916 ± 0.0007 Å
• b: 11.6134 ± 0.0003 Å
• c: 20.912 ± 0.0007 Å
• α: 90°
• β: 117.05 ± 0.002°
• γ: 90°
• Cell volume: 4280.8 ± 0.2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No