Information card for entry 7018242

Structure parameters

• Formula: C45 H57 Fe I N4
• Calculated formula: C45 H57 Fe I N4
• SMILES: [I-].[FeH]123456(=C7N(C=CN7c7c(cccc7C(C)C)C(C)C)CN7C=1N(C=C7)c1c(cccc1C(C)C)C(C)C)[c]1([cH]2[cH]3[cH]4[cH]5[cH]61)C.c1(ccccc1)C
• Title of publication: Synthesis and solvent dependent reactivity of chelating bis-N-heterocyclic carbene complexes of Fe((II)) hydrides.
• Authors of publication: Zlatogorsky, Sergey; Ingleson, Michael J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 2685 - 2693
• a: 14.295 ± 0.002 Å
• b: 23.9333 ± 0.001 Å
• c: 24.0891 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8241.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No