Information card for entry 4074556

Structure parameters

• Formula: C25 H18 Fe2 O
• Calculated formula: C25 H18 Fe2 O
• SMILES: [Fe]12345678([c]9(C#CC(=O)C#C[c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: 1,6-Bis(ferrocenyl)-1,3,5-hexatriyne: Novel Preparation and Structural Study
• Authors of publication: Xu, Guo-Lin; Xi, Bin; Updegraff, James B.; Protasiewicz, John D.; Ren, Tong
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 5213
• a: 14.0726 ± 0.0008 Å
• b: 10.7833 ± 0.0007 Å
• c: 13.0568 ± 0.0009 Å
• α: 90°
• β: 110.112 ± 0.004°
• γ: 90°
• Cell volume: 1860.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No