Information card for entry 2015193

Structure parameters

• Chemical name: imidazolium 6,6'-di-tert-butyl-4,4'-dimethyl-2,2'-thiodiphenylphosphate diisopropyl hydrazodicarboxylate hemisolvate
• Formula: C58 H82 N6 O12 P2 S2
• Calculated formula: C58 H82 N6 O12 P2 S2
• SMILES: c12c(cc(cc1Sc1cc(cc(c1OP(=O)(O2)[O-])C(C)(C)C)C)C)C(C)(C)C.[nH]1c[nH+]cc1.O=C(NNC(=O)OC(C)C)OC(C)C.c12c(cc(cc1Sc1cc(cc(c1OP(=O)(O2)[O-])C(C)(C)C)C)C)C(C)(C)C.[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: 29.333 ± 0.002 Å
• b: 9.9415 ± 0.0007 Å
• c: 23.3483 ± 0.0017 Å
• α: 90°
• β: 112.542 ± 0.001°
• γ: 90°
• Cell volume: 6288.5 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes