Information card for entry 2210273

Structure parameters

• Chemical name: (4-Pyridylaminocarbonyl)ferrocene
• Formula: C16 H14 Fe N2 O
• Calculated formula: C16 H14 Fe N2 O
• SMILES: [Fe]12345678([cH]9[c]1([cH]6[cH]2[cH]39)C(=O)Nc1ccncc1)[cH]1[cH]4[cH]7[cH]8[cH]51
• Title of publication: (4-Pyridylaminocarbonyl)ferrocene
• Authors of publication: Boyd, Peter D.W.; Paauwe, John D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2153 - m2155
• a: 10.5859 ± 0.0001 Å
• b: 12.6355 ± 0.0001 Å
• c: 9.6041 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1284.63 ± 0.02 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0208
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes