Information card for entry 4110966

Structure parameters

• Formula: C28 H40 Cl2 Fe N2
• Calculated formula: C28 H40 Cl2 Fe N2
• SMILES: [N]1(=C(C(=[N]([Fe]1(Cl)Cl)c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Solid-State NMR of a Paramagnetic DIAD-FeII Catalyst: Sensitivity, Resolution Enhancement, and Structure-Based Assignments
• Authors of publication: Gwendal Kervern; Guido Pintacuda; Yong Zhang; Eric Oldfield; Charbel Roukoss; Emile Kuntz; Eberhardt Herdtweck; Jean-Marie Basset; Sylvian Cadars; Anne Lesage; Christophe Copéret; Lyndon Emsley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 13545 - 13552
• a: 12.6185 ± 0.0002 Å
• b: 21.3367 ± 0.0003 Å
• c: 10.431 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2808.41 ± 0.07 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No