Information card for entry 4076199

Structure parameters

• Formula: C51 H80 Fe Li N3 O4.25
• Calculated formula: C51 H80 Fe Li N3 O4.25
• SMILES: [Fe]12([N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C)C.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• Title of publication: Reduction of (Diiminopyridine)iron: Evidence for a Noncationic Polymerization Pathway?
• Authors of publication: Scott, Jennifer; Gambarotta, Sandro; Korobkov, Ilia; Budzelaar, Peter H. M.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 26
• Pages of publication: 6298
• a: 12.6741 ± 0.0019 Å
• b: 17.383 ± 0.003 Å
• c: 24.089 ± 0.004 Å
• α: 90°
• β: 97.102 ± 0.003°
• γ: 90°
• Cell volume: 5266.4 ± 1.5 ų
• Cell temperature: 211 ± 2 K
• Ambient diffraction temperature: 211 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No