Information card for entry 2200462

Structure parameters

• Chemical name: benzene-1,3,5-triyltrismethylenetris(diphenylphosphine oxide) acetonitrile solvate monohydrate
• Formula: C47 H44 N O4 P3
• Calculated formula: C47 H44 N O4 P3
• SMILES: P(=O)(Cc1cc(cc(c1)CP(=O)(c1ccccc1)c1ccccc1)CP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.CC#N.O
• Title of publication: Polymorphic form of 1,3,5-tris[(diphenylphosphine oxide)methyl]benzene acetonitrile solvate monohydrate
• Authors of publication: Kruszynski, Rafal; Wieczorek, Wanda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o624 - o626
• a: 15.3382 ± 0.0014 Å
• b: 8.6418 ± 0.0009 Å
• c: 15.9748 ± 0.0011 Å
• α: 90°
• β: 105.034 ± 0.01°
• γ: 90°
• Cell volume: 2045 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes