Information card for entry 1507369

Structure parameters

• Formula: C88 H87 N4 O4 S2
• Calculated formula: C88 H76 N4 O4 S2
• Title of publication: Core-modified hexaphyrins; characterization of two- and four-ring inverted 26 pi aromatic macrocycles.
• Authors of publication: Rath, Harapriya; Anand, V. G.; Sankar, J.; Venkatraman, S.; Chandrashekar, T. K.; Joshi, Bhawani S.; Khetrapal, C. L.; Schilde, Uwe; Senge, Mathias O.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 19
• Pages of publication: 3531 - 3533
• a: 18.0948 ± 0.0013 Å
• b: 12.164 ± 0.0006 Å
• c: 18.02 ± 0.0014 Å
• α: 90°
• β: 90.829 ± 0.006°
• γ: 90°
• Cell volume: 3965.9 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No