Information card for entry 1559106

Structure parameters

• Chemical name: methyl 2-(2,5-diphenylthiophen-3-yl)ferrocenylformate
• Formula: C28 H22 Fe O2 S
• Calculated formula: C28 H22 Fe O2 S
• SMILES: [Fe]12345678([c]9([c]1([cH]4[cH]3[cH]29)c1c(sc(c1)c1ccccc1)c1ccccc1)C(=O)OC)[cH]1[cH]5[cH]8[cH]7[cH]61
• Title of publication: Regioselective addition/annulation of ferrocenyl thioamides with 1,3-diynes via a sulfur-transfer rearrangement to construct extended π-conjugated ferrocenes with luminescent property
• Authors of publication: Yan, Lipeng; Lan, Jingbo; Cheng, Hu; Li, Yihang; Zhang, Mangang; Wu, Di; You, Jingsong
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 10.2793 ± 0.0003 Å
• b: 20.7357 ± 0.0006 Å
• c: 10.878 ± 0.0003 Å
• α: 90°
• β: 104.681 ± 0.003°
• γ: 90°
• Cell volume: 2242.93 ± 0.12 ų
• Cell temperature: 290.99 ± 0.1 K
• Ambient diffraction temperature: 290.99 ± 0.1 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: 0.078
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No