Information card for entry 4087640

Structure parameters

• Formula: C28 H28 Fe2 N2 S
• Calculated formula: C28 H28 Fe2 N2 S
• SMILES: C1N(C)c2c([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)sc(c2N(C1)C)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• 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: 19.8701 ± 0.0005 Å
• b: 17.2782 ± 0.0005 Å
• c: 12.7919 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4391.7 ± 0.2 ų
• Cell temperature: 110.1 ± 0.14 K
• Ambient diffraction temperature: 110 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No