Information card for entry 7107874

Structure parameters

• Formula: C16 H36 N4 P2 Se4
• Calculated formula: C16 H36 N4 P2 Se4
• SMILES: P12(N(C(C)(C)C)P([Se][Se][Se][Se]1)(N2C(C)(C)C)=NC(C)(C)C)=NC(C)(C)C
• 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: 11.28 ± 0.0005 Å
• b: 14.75 ± 0.0005 Å
• c: 15.584 ± 0.0007 Å
• α: 90°
• β: 95.303 ± 0.0017°
• γ: 90°
• Cell volume: 2581.77 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No