Information card for entry 4077835

Structure parameters

• Formula: C48 H68 Fe2
• Calculated formula: C48 H68 Fe2
• SMILES: [c]12([cH]3[cH]4([Fe]56713([c]2([cH]45)C(C)(C)C)=[C](c1ccccc1)=[Fe]12347([c]5([cH]4[c]3([cH]2[c]15C(C)(C)C)C(C)(C)C)C(C)(C)C)=[C]=6c1ccccc1)C(C)(C)C)C(C)(C)C
• Title of publication: Correction to Benzylidyne Bridges from Diphenylacetylene and a Methylidyne Bridge from Methylmagnesium Chloride
• Authors of publication: Vollmer, Guy Y.; Wallasch, Mark W.; Saurenz, Dirk; Wolmershäuser, Gotthelf; Sitzmann, Helmut
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3455
• a: 11.4246 ± 0.0009 Å
• b: 17.1036 ± 0.001 Å
• c: 11.7811 ± 0.0009 Å
• α: 90°
• β: 113.143 ± 0.009°
• γ: 90°
• Cell volume: 2116.8 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No