Information card for entry 4087497

Structure parameters

• Formula: C18 H14 Fe S
• Calculated formula: C18 H14 Fe S
• SMILES: [Fe]12345678([c]9(c%10csc%11c%10cccc%11)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Charge Transfer Properties of Benzo[b]thiophene Ferrocenyl Complexes
• Authors of publication: Donoli, Alessandro; Bisello, Annalisa; Cardena, Roberta; Crisma, Marco; Orian, Laura; Santi, Saverio
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4451
• a: 7.4672 ± 0.0002 Å
• b: 9.9953 ± 0.0003 Å
• c: 20.1846 ± 0.0004 Å
• α: 85.466 ± 0.002°
• β: 89.99 ± 0.002°
• γ: 69.953 ± 0.002°
• Cell volume: 1410.23 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No