Information card for entry 7011796

Structure parameters

• Formula: C33 H18 Fe2 N6
• Calculated formula: C33 H18 Fe2 N6
• SMILES: [Fe]12345678([cH]9[c]4(C(=C(C#N)C#N)C(=C(C#N)C#N)C#C[c]4%10[Fe]%11%12%13%14%15%16%17([cH]4[cH]%12[cH]%15[cH]%10%11)[cH]4[cH]%14[cH]%17[cH]%16[cH]%134)[cH]7[cH]3[cH]89)[cH]3[cH]5[cH]2[cH]1[cH]63.N#CC(C#N)=C(C#N)C#N
• Title of publication: Mono- and diferrocenyl complexes with electron-accepting moieties formed by the reaction of ferrocenylalkynes with tetracyanoethylene
• Authors of publication: Mochida, Tomoyuki; Yamazaki, Shizue
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 3559
• a: 7.57 ± 0.004 Å
• b: 13.463 ± 0.007 Å
• c: 13.906 ± 0.008 Å
• α: 106.062 ± 0.012°
• β: 99.238 ± 0.012°
• γ: 91.081 ± 0.01°
• Cell volume: 1341.2 ± 1.3 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No