Information card for entry 2015192

Structure parameters

• Chemical name: 6,6'-di-tert-butyl-4,4'-dimethyl-2,2'-thiodiphenylphosphate
• Formula: C25 H33 N2 O4 P S
• Calculated formula: C25 H33 N2 O4 P S
• SMILES: P1(=O)(Oc2c(cc(cc2Sc2cc(cc(c2O1)C(C)(C)C)C)C)C(C)(C)C)[O-].[nH+]1c[nH]cc1
• Title of publication: Two phosphate‒imidazole complexes with and without a hydrogen-bonded guest molecule
• Authors of publication: Pavan Kumar, K. V. P.; Kumara Swamy, K. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o668 - o670
• a: 7.6466 ± 0.0006 Å
• b: 17.0714 ± 0.0012 Å
• c: 19.7596 ± 0.0014 Å
• α: 90°
• β: 98.06 ± 0.001°
• γ: 90°
• Cell volume: 2553.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes