Information card for entry 7052702

Structure parameters

• Formula: C34 H58 Fe
• Calculated formula: C34 H58 Fe
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[Fe]16782345[c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: [Cp′FeI]2 as convenient entry into iron-modified pincer complexes: bimetallic η6,κ1-POCOP-pincer iron iridium compounds
• Authors of publication: Walter, Marc D.; White, Peter S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 9
• Pages of publication: 1842
• a: 20.4092 ± 0.0004 Å
• b: 11.168 ± 0.0002 Å
• c: 27.512 ± 0.0005 Å
• α: 90°
• β: 96.086 ± 0.001°
• γ: 90°
• Cell volume: 6235.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No