Information card for entry 7013086

Structure parameters

• Common name: 1,1ï-bis(1,3-dioxane-2-yl)-ferrocene
• Chemical name: 1,1ï-bis(1,3-dioxane-2-yl)-ferrocene
• Formula: C18 H22 Fe O4
• Calculated formula: C18 H22 Fe O4
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C1OCCCO1)[c]1([cH]5[cH]6[cH]7[cH]81)C1OCCCO1
• 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: 5.886 ± 0.001 Å
• b: 27.628 ± 0.006 Å
• c: 9.673 ± 0.002 Å
• α: 90°
• β: 93.5 ± 0.03°
• γ: 90°
• Cell volume: 1570.1 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No