Information card for entry 2228749

Structure parameters

• Common name: 2([neocuproineH+][hydrogen-D-tartrate-])nonahydrate
• Chemical name: Bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) hydrogen (<i>S</i>,<i>S</i>)-tartrate nonahydrate
• Formula: C36 H54 N4 O21
• Calculated formula: C36 H54 N4 O21
• SMILES: n1c(ccc2ccc3ccc([nH+]c3c12)C)C.OC(=O)[C@@H](O)[C@H](O)C(=O)[O-].O.O.O.O.O
• Title of publication: Bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) hydrogen (<i>S</i>,<i>S</i>)-tartrate nonahydrate
• Authors of publication: Derikvand, Zohreh; Olmstead, Marilyn M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o87 - o88
• a: 7.0927 ± 0.0005 Å
• b: 23.3998 ± 0.0015 Å
• c: 24.9335 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4138.2 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• 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: 0.1026
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes