Information card for entry 1520340

Structure parameters

• Formula: C40 H44 Br1.32 Cl0.68 O6 S32
• Calculated formula: C40 H44 Br1.32 Cl0.68 O6 S32
• Title of publication: C40H44Br1.32Cl0.68O6S32
• Authors of publication: Martin, Lee; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 1233
• a: 32.736 ± 0.002 Å
• b: 6.6793 ± 0.0005 Å
• c: 14.7618 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3227.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No