Information card for entry 7050710

Structure parameters

• Formula: C31 H26 Fe2 O
• Calculated formula: C31 H26 Fe2 O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)\C=C/c1cc(cc(c1)C=O)/C=C\[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Facile synthesis of first generation ferrocene dendrimers by a convergent approach using ditopic conjugated dendronsElectronic supplementary information (ESI) available: molecular structure of 2. See http://www.rsc.org/suppdata/nj/b1/b108142j/
• Authors of publication: Palomero, Juan; Mata, José A.; González, Florenci; Peris, Eduardo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 291
• a: 18.624 ± 0.003 Å
• b: 11.2643 ± 0.0017 Å
• c: 11.6667 ± 0.0016 Å
• α: 90°
• β: 106.174 ± 0.003°
• γ: 90°
• Cell volume: 2350.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No