Information card for entry 2203091

Structure parameters

• Formula: C21 H28 I2 N2 O
• Calculated formula: C21 H28 I2 N2 O
• SMILES: [I-].[I-].O[C@@H](c1c2ccccc2[n+](cc1)C)[C@@H]1[N+]2(CC[C@@H](C1)[C@H](C2)C=C)C
• Title of publication: (11<i>S</i>)-(+)-<i>N,N</i>'-Dimethylcinchoninium diiodide
• Authors of publication: Naokazu Yoshikawa; Keiko Takemoto; Jun Sakamoto; Nobuko Kanehisa; Yasushi Kai; Hiroshi Takashima; Keiichi Tsukahara
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o17 - o18
• a: 8.8608 ± 0.0005 Å
• b: 10.9102 ± 0.0004 Å
• c: 12.2876 ± 0.0005 Å
• α: 90°
• β: 106.018 ± 0.002°
• γ: 90°
• Cell volume: 1141.76 ± 0.09 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.483
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes