Information card for entry 1554954

Structure parameters

• Formula: C27 H24 Fe O2 S
• Calculated formula: C27 H24 Fe O2 S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1sc2c(c3c(c2c1)cccc(c3)C(C)C)C(=O)OC)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Synthesis of azuleno[2,1-b]thiophenes by cycloaddition of azulenylalkynes with elemental sulfur and their structural, optical and electrochemical properties
• Authors of publication: Shoji, Taku; Miura, Kota; Ohta, Akira; Sekiguchi, Ryuta; Ito, Shunji; Endo, Yuya; Nagahata, Tatsuki; Mori, Shigeki; Okujima, Tetsuo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 2801
• a: 28.3482 ± 0.0011 Å
• b: 19.5347 ± 0.0007 Å
• c: 7.5873 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4201.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No