Information card for entry 2241988

Structure parameters

• Chemical name: Bis[(9<i>S</i>,13<i>S</i>,14<i>S</i>)-3-methoxy-17-methylmorphinanium] tetrachloridocobaltate
• Formula: C36 H52 Cl4 Co N2 O2
• Calculated formula: C36 H52 Cl4 Co N2 O2
• SMILES: c1cc(cc2c1C[C@@H]1[NH+](CC[C@@]32CCCC[C@H]13)C)OC.Cl[Co](Cl)([Cl-])[Cl-].c1cc(cc2c1C[C@@H]1[NH+](CC[C@@]32CCCC[C@H]13)C)OC
• Title of publication: Crystal structures of bis[(9<i>S</i>,13<i>S</i>,14<i>S</i>)-3-methoxy-17-methylmorphinanium] tetrachloridocobaltate and tetrachloridocuprate
• Authors of publication: Gauchat, Eric; Nazarenko, Alexander Y.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 63 - 67
• a: 13.8447 ± 0.0006 Å
• b: 9.2316 ± 0.0004 Å
• c: 14.7018 ± 0.0006 Å
• α: 90°
• β: 99.605 ± 0.002°
• γ: 90°
• Cell volume: 1852.68 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes