Information card for entry 4070323

Structure parameters

• Formula: C40 H31 Cl2 Fe4 N3 O4
• Calculated formula: C40 H31 Cl2 Fe4 N3 O4
• SMILES: [Fe]123456789([Fe]%10%11%12%13%14%15%16%17([Fe]%18%19%20%21%22%231([Fe]1%24%25%262%10([C]%12%18=O)([C]4%19=O)([C]5%13=O)[cH]2[cH]%26[cH]%25[cH]%24[cH]12)([C]3%11=O)[cH]1[cH]%20[cH]%21[cH]%22[cH]%231)[cH]1[cH]%17[cH]%16[cH]%15[cH]%141)[c]1([cH]9[cH]8[cH]7[cH]61)c1cc(nc(c1)c1ncccc1)c1ncccc1.ClCCl
• Title of publication: Synthesis and Characterization of Cp4Fe4(CO)4-Functionalized Terpyridine Molecule and Its Iron(II) and Ruthenium(II) Complexes
• Authors of publication: Yeh, Wen-Yann; Chang, Hsiang-Min
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 5992
• a: 13.3268 ± 0.0003 Å
• b: 15.6359 ± 0.0005 Å
• c: 17.576 ± 0.0005 Å
• α: 90°
• β: 111.479 ± 0.002°
• γ: 90°
• Cell volume: 3408.08 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.1362
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.2242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No