Information card for entry 4064461

Structure parameters

• Formula: C82 H74 Cl2 Fe12 N4 O12
• Calculated formula: C82 H74 Cl2 Fe12 N4 O12
• SMILES: [C]12(=O)[Fe]3456789%10([C]%11(=O)[Fe]%12%13%14%15%16%1729([C]2(=O)[Fe]9%18%19%20%2118%16([C]3(=O)[Fe]138%16%10%11%172%21[cH]2[cH]%16[cH]8[cH]3[cH]12)[cH]1[cH]9[cH]%18[cH]%19[cH]%201)[cH]1[cH]%12[cH]%13[cH]%14[cH]%151)[c]1([cH]4[cH]5[cH]6[cH]71)/C=N/CCN(CC/N=C/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]167892345[C]2(=O)[Fe]345%10%11%12%137([C]7(=O)[Fe]%14%15%16%17%1882%12([C]1(=O)[Fe]128%129%137%18([C]63=O)[cH]3[cH]1[cH]2[cH]8[cH]%123)[cH]1[cH]%17[cH]%16[cH]%15[cH]%141)[cH]1[cH]4[cH]5[cH]%10[cH]%111)CC/N=C/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]167892345[C]2(=O)[Fe]345%10%11%12%137([C]7(=O)[Fe]%14%15%16%17%1882%12([C]1(=O)[Fe]128%129%137%18([C]63=O)[cH]3[cH]1[cH]2[cH]8[cH]%123)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)[cH]1[cH]4[cH]5[cH]%10[cH]%111.C(Cl)Cl
• Title of publication: Synthesis and Characterization of the Triple Cluster (Cp3Fe4(CO)4(C5H4CH═NCH2CH2))3N and Its Function as a Tripodal Tetradentate Ligand
• Authors of publication: Dai, Huei-Fang; Chen, Chia-Hsiang; Chen, Chi-Shian; Yeh, Wen-Yann
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2889
• a: 14.5831 ± 0.0013 Å
• b: 27.378 ± 0.002 Å
• c: 18.3903 ± 0.0015 Å
• α: 90°
• β: 90.954 ± 0.002°
• γ: 90°
• Cell volume: 7341.4 ± 1 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: 0.2045
• Residual factor for significantly intense reflections: 0.1504
• Weighted residual factors for significantly intense reflections: 0.3113
• Weighted residual factors for all reflections included in the refinement: 0.3366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.358
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No