Information card for entry 7203680

Structure parameters

• Common name: Compound 3
• Formula: C76 H103 Br Cl In N8 O2
• Calculated formula: C76 H103 Br Cl In N8 O2
• Title of publication: X-Ray crystallographic studies of three substituted indium(iii) phthalocyanines: effect of ring substitution and the axial ligand on molecular geometry and packing
• Authors of publication: Aurélien Auger; Paul M. Burnham; Isabelle Chambrier; Michael J. Cook; David L. Hughes
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2005
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 168
• a: 12.694 ± 0.003 Å
• b: 17.033 ± 0.003 Å
• c: 17.996 ± 0.004 Å
• α: 108.54 ± 0.03°
• β: 103.32 ± 0.03°
• γ: 92.96 ± 0.03°
• Cell volume: 3556.8 ± 1.6 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No