Information card for entry 4023306

Structure parameters

• Formula: C14 H12 Fe O2 S
• Calculated formula: C14 H12 Fe O2 S
• SMILES: [Fe]123456789[c]%10(C(=O)CSCC(=O)[c]%119[cH]5[cH]6[cH]7[cH]8%11)[cH]1[cH]2[cH]3[cH]4%10
• Title of publication: Unusual Condensation of 3-Thia[5](1,1')ferrocenophane-1,5-dione with Glyoxal. Formation of [1.1](2,3)Thiopheno(1,1')ferrocenophane-1,7-dione
• Authors of publication: Yuji Miyahara; Emi Nishimura; Takashi Sugimura
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1783 - 1786
• a: 7.2458 ± 0.0005 Å
• b: 8.5642 ± 0.0008 Å
• c: 10.4954 ± 0.0009 Å
• α: 111.526 ± 0.003°
• β: 94.61 ± 0.003°
• γ: 106.651 ± 0.004°
• Cell volume: 567.74 ± 0.08 ų
• Cell temperature: 113.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No