Information card for entry 7220297

Structure parameters

• Formula: C146 H48 B2 Cl4 N12 O2
• Calculated formula: C146 H48 B2 Cl4 N12 O2
• Title of publication: Coordination complex of boron subphthalocyanine (BSubPc) with fluorenone pinacolate: effective π‒π interaction of concave BSubPc macrocycle with fullerene C60
• Authors of publication: Konarev, Dmitri V.; Troyanov, Sergey I.; Lyubovskaya, Rimma N.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 3923
• a: 15.4619 ± 0.0008 Å
• b: 16.9321 ± 0.0008 Å
• c: 19.698 ± 0.001 Å
• α: 90°
• β: 110.386 ± 0.005°
• γ: 90°
• Cell volume: 4834 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.85507 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No