Information card for entry 7107873

Structure parameters

• Formula: C48 H108 N12 P6 Se6
• Calculated formula: C48 H60 N12 P6 Se6
• 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: 16.643 ± 0.002 Å
• b: 16.643 ± 0.002 Å
• c: 15.319 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3674.7 ± 1 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: 0.0916
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No