Information card for entry 7013478

Structure parameters

• Formula: C36 H52 Fe Ga K N4 O4
• Calculated formula: C36 H52 Fe Ga K N4 O4
• SMILES: [Ga]1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[Fe](C#[O])(C#[O])(C#[O])C#[O].[K]1[N](C)(C)CC[N]1(C)C
• Title of publication: Synthesis, structural and theoretical studies of an iron?gallium(i) heterocycle complex: Analogies with N-heterocyclic carbene chemistryElectronic supplementary information (ESI) available: Full description of the theoretical methods employed and the results obtained in this study. See http://www.rsc.org/suppdata/dt/b3/b308616j/
• Authors of publication: Baker, Robert J.; Jones, Cameron; Platts, Jamie A.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 19
• Pages of publication: 3673
• a: 14.558 ± 0.003 Å
• b: 14.257 ± 0.003 Å
• c: 19.171 ± 0.004 Å
• α: 90°
• β: 94.5 ± 0.03°
• γ: 90°
• Cell volume: 3966.7 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No