Information card for entry 4087639

Structure parameters

• Formula: C26 H20 Fe2 N2 S
• Calculated formula: C26 H20 Fe2 N2 S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]4[c]39c1sc(c2nccnc12)[c]12[Fe]349%10%11%12%13([cH]1[cH]4[cH]9[cH]23)[cH]1[cH]%10[cH]%12[cH]%11[cH]%131)[cH]1[cH]5[cH]8[cH]7[cH]61
• Title of publication: Ferrocenes Bridged by Ethylenediamino Thiophene: Varying Charge Transfer Properties in a Series of 3,4-Di-N-substituted 2,5-Diferrocenyl Thiophenes
• Authors of publication: Speck, J. Matthäus; Korb, Marcus; Schade, Alexander; Spange, Stefan; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 15
• Pages of publication: 3788
• a: 11.3226 ± 0.0006 Å
• b: 13.716 ± 0.0007 Å
• c: 12.9074 ± 0.0006 Å
• α: 90°
• β: 93.875 ± 0.005°
• γ: 90°
• Cell volume: 1999.95 ± 0.17 ų
• Cell temperature: 109.9 ± 0.2 K
• Ambient diffraction temperature: 109.9 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0728
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No