Information card for entry 7151545

Structure parameters

• Chemical name: 3,3-diethyl-1,2-diferrocenylcyclopropene
• Formula: C27 H28 Fe2
• Calculated formula: C27 H28 Fe2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C1=C(C1(CC)CC)[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: 3,3-Diethyl- and 3,3-dibenzyl-1,2-diferrocenylcyclopropenes
• Authors of publication: Elena I. Klimova; Tatiana Klimova Berestneva; Arnaldo Cinquantini; Maddalena Corsini; Piero Zanello; Ruben A. Toscano; Simón Hernández-Ortega; Marcos Martínez García
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 24
• Pages of publication: 4458 - 4464
• a: 7.632 ± 0.002 Å
• b: 15.352 ± 0.004 Å
• c: 18.943 ± 0.008 Å
• α: 90°
• β: 94.83 ± 0.03°
• γ: 90°
• Cell volume: 2211.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1389
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1872
• 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