Information card for entry 7013087

Structure parameters

• Common name: 1,1ï-bis(4,6-dimethyl-1,3-dioxane-2-yl)-ferrocene
• Chemical name: 1,1ï-bis(4,6-dimethyl-1,3-dioxane-2-yl)-ferrocene
• Formula: C22 H30 Fe O4
• Calculated formula: C22 H30 Fe O4
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C1O[C@H](C[C@H](O1)C)C)[c]1([cH]5[cH]6[cH]7[cH]81)C1O[C@H](C[C@H](O1)C)C
• Title of publication: Synthesis, crystal structures, and electrospray ionisation mass spectrometry investigations of ether- and thioether-substituted ferrocenes
• Authors of publication: Hartinger, Christian G.; Nazarov, Alexey A.; Chevchenko, Vladimir; Arion, Vladimir B.; Galanski, Markus; Keppler, Bernhard K.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 3098
• a: 10.2611 ± 0.0002 Å
• b: 10.3294 ± 0.0002 Å
• c: 19.0505 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2019.18 ± 0.07 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No