Information card for entry 1559107

Structure parameters

• Formula: C32 H30 Fe N O1.5
• Calculated formula: C32 H30 Fe N O1.5
• SMILES: [Fe]12345678([c]9(C(=O)N%10CCCCC%10)[c]1([cH]2[cH]3[cH]49)/C(=C/c1ccccc1)C#Cc1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51.O
• 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: 13.4843 ± 0.0005 Å
• b: 14.5316 ± 0.0006 Å
• c: 26.5664 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5205.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No