Information card for entry 7225038

Structure parameters

• Chemical name: 2-tellura-1,3-dithiaferrocenophane
• Formula: C10 H8 Fe S2 Te
• Calculated formula: C10 H8 Fe S2 Te
• SMILES: [Te]1S[c]23[cH]4[Fe]56789%102([cH]3[cH]5[cH]46)[c]2([cH]%10[cH]9[cH]8[cH]72)S1
• 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: 13.883 ± 0.003 Å
• b: 5.6927 ± 0.0011 Å
• c: 13.226 ± 0.003 Å
• α: 90°
• β: 90.43 ± 0.03°
• γ: 90°
• Cell volume: 1045.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No