Information card for entry 2202111

Structure parameters

• Chemical name: [4](1)(2,3-diazabuta-1,3-dien)ferrocenophane
• Formula: C22 H20 Fe2 N2
• Calculated formula: C22 H20 Fe2 N2
• SMILES: [c]12(C=NN=C[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)[cH]3[cH]4[cH]5[cH]2[Fe]26781345[cH]1[cH]2[cH]6[cH]7[cH]81
• Title of publication: [4](1)(2,3-Diazabuta-1,3-diene)ferrocenophane
• Authors of publication: Bohari M. Yamin; Ali, Noorshida M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: m95 - m96
• a: 7.5844 ± 0.0011 Å
• b: 10.0804 ± 0.0014 Å
• c: 12.1698 ± 0.0016 Å
• α: 90°
• β: 105.726 ± 0.003°
• γ: 90°
• Cell volume: 895.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 570 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.136
• 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