Information card for entry 2015325

Structure parameters

• Chemical name: (1,3-diisopropyl-4,5-dimethylimidazolin-2-ylidene)ammonium trichloro(1,3-diisopropyl-4,5-dimethylimidazolin-2-ylideneamine)iron(II)
• Formula: C22 H43 Cl3 Fe N6
• Calculated formula: C22 H43 Cl3 Fe N6
• SMILES: [Fe](Cl)(Cl)(Cl)[NH]=C1N(C(=C(N1C(C)C)C)C)C(C)C.[NH2+]=C1N(C(=C(N1C(C)C)C)C)C(C)C
• Title of publication: Strong hydrogen bonds in the ionic pair (1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylidene)ammonium trichloro(1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylideneamine)iron(II)
• Authors of publication: Petrovic, Dejan; Tamm, Matthias; Herdtweck, Eberhardt
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m217 - m219
• a: 9.6108 ± 0.0001 Å
• b: 9.6349 ± 0.0001 Å
• c: 30.6453 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2837.73 ± 0.05 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes