Information card for entry 1559108

Structure parameters

• Formula: C34 H27 Fe N O S
• Calculated formula: C34 H27 Fe N O S
• SMILES: [Fe]12345678([c]9([cH]3[cH]4[cH]1[c]29c1c(sc(c2ccccc2)c1)c1ccccc1)/C(=N\c1ccccc1)OC)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 8.89899 ± 0.0001 Å
• b: 15.8901 ± 0.0002 Å
• c: 19.5785 ± 0.0002 Å
• α: 90°
• β: 97.0681 ± 0.0012°
• γ: 90°
• Cell volume: 2747.48 ± 0.05 ų
• Cell temperature: 293.06 ± 0.1 K
• Ambient diffraction temperature: 293.06 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No