Information card for entry 2008502

Structure parameters

• Chemical name: (S,S)-Ferrocenyl[methyl(1-phenyl-ethyl)amino]acetonitrile
• Formula: C21 H22 Fe N2
• Calculated formula: C21 H22 Fe N2
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23[C@@H](N(C)[C@@H](C)c1ccccc1)C#N
• Title of publication: (<i>S</i>,<i>S</i>)-Ferrocenyl[methyl(1-phenylethyl)amino]acetonitrile
• Authors of publication: Howell, James A. S.; Humphries, Kristina; McArdle, Patrick; Cunningham, Desmond; Walsh, Martin; Daly, Pearl
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: IUC9900050
• a: 6.001 ± 0.003 Å
• b: 12.107 ± 0.004 Å
• c: 22.995 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1670.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.5 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No