Information card for entry 4064471

Structure parameters

• Formula: C25 H21 Cl2 Fe2 N O2
• Calculated formula: C25 H21 Cl2 Fe2 N O2
• SMILES: [Fe]12345678([cH]9[c]1([cH]2[cH]3[cH]49)C1=C(C(=O)NC1=O)[c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]8[cH]7[cH]6[cH]51.ClCCl
• Title of publication: Electronic Communications in (Z)-Bis(ferrocenyl)ethylenes with Electron-Withdrawing Substituents
• Authors of publication: Solntsev, Pavlo V.; Dudkin, Semen V.; Sabin, Jared R.; Nemykin, Victor N.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 3037
• a: 10.253 ± 0.002 Å
• b: 11.074 ± 0.002 Å
• c: 11.12 ± 0.002 Å
• α: 63.18 ± 0.03°
• β: 80.01 ± 0.03°
• γ: 87.34 ± 0.03°
• Cell volume: 1109 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0307
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No