Information card for entry 2015643

Structure parameters

• Chemical name: N,N'-bis(3-pyridylmethyl)ferrocene-1,1'-diyldicarboxamide
• Formula: C24 H22 Fe N4 O2
• Calculated formula: C24 H22 Fe N4 O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(C(=O)NCc1cccnc1)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C(=O)NCc1cccnc1
• Title of publication: <i>N</i>,<i>N</i>'-Bis(2-pyridylmethyl)ferrocene-1,1'-diyldicarboxamide and <i>N</i>,<i>N</i>'-bis(3-pyridylmethyl)ferrocene-1,1'-diyldicarboxamide
• Authors of publication: Yao-Cheng Shi; Bei-Bei Zhu; Xiao-Bi Jing
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m559 - m562
• a: 6.386 ± 0.003 Å
• b: 7.882 ± 0.003 Å
• c: 9.987 ± 0.004 Å
• α: 85.305 ± 0.017°
• β: 89.53 ± 0.02°
• γ: 84.831 ± 0.019°
• Cell volume: 499 ± 0.4 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.0484
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes