Information card for entry 7040111

Structure parameters

• Chemical name: attenuatumione D
• Formula: C39 H56 O7
• Calculated formula: C39 H54 O7
• SMILES: C(=C(CCC=C(C)C)\C)\C[C@@]12C(=O)[C@]3(C(=O)c4ccccc4)C([C@@H](C[C@@H]4[C@@](C1=O)(C[C@@H](C4(C)C)C(O)(C)C)C3=O)C2)(C)C.OC.O
• Title of publication: Novel pyrazolylphosphite- and pyrazolylphosphinite-ruthenium(ii) complexes as catalysts for hydrogenation of acetophenone.
• Authors of publication: Amenuvor, Gershon; Obuah, Collins; Nordlander, Ebbe; Darkwa, James
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 13514 - 13524
• a: 7.5563 ± 0.0002 Å
• b: 12.4423 ± 0.0003 Å
• c: 37.8037 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3554.22 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2163
• Weighted residual factors for all reflections included in the refinement: 0.2192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No