Information card for entry 7107875

Structure parameters

• Formula: C54 H114 N12 P6 S6
• Calculated formula: C54 H57 N12 P6 S6
• Title of publication: Planar P6E6 (E = Se, S) macrocycles incorporating P2N2 scaffolds
• Authors of publication: Tristram Chivers; Andreas Nordheider; Ramalingam Thirumoorthi; Ignacio Vargas-Baca; J. Derek Woollins
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6346
• a: 16.54 ± 0.0007 Å
• b: 16.54 ± 0.0007 Å
• c: 15.533 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3680.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No