Information card for entry 7024869

Structure parameters

• Formula: C91 H62 B2 Cl2 N12 O2
• Calculated formula: C91 H62 B2 Cl2 N12 O2
• Title of publication: Chloro boron subphthalocyanine and its derivatives: dyes, pigments or somewhere in between?
• Authors of publication: Morse, Graham E.; Paton, Andrew S.; Lough, Alan; Bender, Timothy P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3915 - 3922
• a: 13.4143 ± 0.0004 Å
• b: 18.7352 ± 0.0009 Å
• c: 27.6286 ± 0.001 Å
• α: 90°
• β: 90.652 ± 0.002°
• γ: 90°
• Cell volume: 6943.2 ± 0.5 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No