Information card for entry 7111974

Structure parameters

• Formula: C29 H32 Cl Fe N3 O5.5
• Calculated formula: C29 H32 Cl Fe N3 O5.5
• SMILES: [Fe]1234(C#[O])(=C5N(C(C)=CN5)c5c(cccc5C)C)(C#[N]c5c(cccc5C)C)[cH]5[cH]1[cH]2[cH]3[cH]45.Cl(=O)(=O)(=O)[O-].O1CCCC1
• Title of publication: Strong electron-donating metalla-N-heterocyclic carbenes
• Authors of publication: Javier Ruiz; Lucia Garcia; Carmen Mejuto; Marilin Vivanco; M. Rosario Diaz; Santiago Garcia-Grand
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2129
• a: 21.3524 ± 0.0009 Å
• b: 9.1271 ± 0.0004 Å
• c: 30.4606 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5936.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1751
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.2631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No