Information card for entry 7213271

Structure parameters

• Formula: C24 H32 Fe O
• Calculated formula: C24 H32 Fe O
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](O[C@H]([c]15[cH]6[cH]7[cH]8[cH]91)C1CCCCC1)C1CCCCC1.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](O[C@@H]([c]15[cH]6[cH]7[cH]8[cH]91)C1CCCCC1)C1CCCCC1
• Title of publication: Efficient regio- and diastereo-controlled synthesis of 1,1′- and 1,1′,2,2′-functionalised ferrocenes and the formation of 2-oxa[3]ferrocenophanes
• Authors of publication: Carroll, Michael A.; White, Andrew J. P.; Widdowson, David A.; Williams, David J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 10
• Pages of publication: 1551
• a: 6.0101 ± 0.0011 Å
• b: 11.636 ± 0.002 Å
• c: 14.551 ± 0.003 Å
• α: 80.22 ± 0.02°
• β: 81.78 ± 0.02°
• γ: 88.121 ± 0.015°
• Cell volume: 992.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.0848
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No