Information card for entry 4329912

Structure parameters

• Formula: C31 H31 Fe2 N3 O
• Calculated formula: C31 H31 Fe2 N3 O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49/N=C/c1nc(ccc1)/C=N/[c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7[cH]81.O1CCCC1
• Title of publication: The Syntheses and Electrochemical Studies of a Ferrocene Substituted Diiminopyridine Ligand and Its P, S, Se, and Te Complexes
• Authors of publication: Eleanor Magdzinski; Pierangelo Gobbo; Caleb D. Martin; Mark S. Workentin; Paul J. Ragogna
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8425 - 8432
• a: 11.2926 ± 0.0016 Å
• b: 11.6402 ± 0.0017 Å
• c: 12.1762 ± 0.0017 Å
• α: 68.139 ± 0.003°
• β: 72.717 ± 0.003°
• γ: 61.101 ± 0.003°
• Cell volume: 1286.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1281
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No