Information card for entry 7011794

Structure parameters

• Formula: C18 H10 Fe N4
• Calculated formula: C18 H10 Fe N4
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=C(C#N)C#N)C=C(C#N)C#N)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 9.691 ± 0.003 Å
• b: 10.043 ± 0.005 Å
• c: 8.646 ± 0.004 Å
• α: 90.21 ± 0.05°
• β: 105.49 ± 0.03°
• γ: 71.15 ± 0.03°
• Cell volume: 764.3 ± 0.6 ų
• Cell temperature: 296.2 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: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No