Information card for entry 7225039

Structure parameters

• Chemical name: 1,3-diselena-2-thia-ferrocenophane
• Formula: C10 H8 Fe S Se2
• Calculated formula: C10 H8 Fe S Se2
• SMILES: [Se]1S[Se][c]23[Fe]456789%10([c]%111[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[cH]3%10
• Title of publication: Chalcogen‒chalcogen secondary bonding interactions in trichalcogenaferrocenophanes
• Authors of publication: Karjalainen, Minna M.; Sanchez-Perez, Clara; Rautiainen, J. Mikko; Oilunkaniemi, Raija; Laitinen, Risto S.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 4538
• a: 11.705 ± 0.002 Å
• b: 9.7452 ± 0.0019 Å
• c: 9.1003 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1038 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No