Information card for entry 2238954

Structure parameters

• Chemical name: 2-[(Ferrocen-1-yl)(hydroxy)methyl]prop-2-enenitrile
• Formula: C14 H13 Fe N O
• Calculated formula: C14 H13 Fe N O
• Title of publication: 2-[(Ferrocen-1-yl)(hydroxy)methyl]prop-2-enenitrile
• Authors of publication: Selvanayagam, S.; Ravikumar, K.; Kathiravan, S.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: m669
• a: 7.4317 ± 0.0015 Å
• b: 8.0137 ± 0.0016 Å
• c: 10.083 ± 0.002 Å
• α: 92.09 ± 0.03°
• β: 93.81 ± 0.03°
• γ: 101.09 ± 0.03°
• Cell volume: 587.2 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No