Information card for entry 7018237

Structure parameters

• Formula: C31 H40 Cl Fe I N4
• Calculated formula: C31 H40 Cl Fe I N4
• SMILES: Cl[Fe]1(I)=C2N(C=CN2CN2C=1N(C=C2)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)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: 12.7706 ± 0.0006 Å
• b: 16.2518 ± 0.0008 Å
• c: 15.7973 ± 0.0008 Å
• α: 90°
• β: 102.127 ± 0.005°
• γ: 90°
• Cell volume: 3205.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1697
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No