Information card for entry 7707339

Structure parameters

• Chemical name: 2-[(2,6-di(pyrazol-1-yl)pyridine)-4-carboxamido]ethyl (R)-lipoate (L2)
• Formula: C22 H26 N6 O3 S2
• Calculated formula: C22 H26 N6 O3 S2
• SMILES: n1c(cc(cc1n1nccc1)C(=O)NCCOC(=O)CCCC[C@H]1SSCC1)n1nccc1
• Title of publication: The effect of tether groups on the spin states of iron(II)/bis[2,6-di(pyrazol-1-yl)pyridine] complexes.
• Authors of publication: Capel Berdiell, Izar; García-López, Victor; Howard, Mark J.; Clemente-León, Miguel; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 21
• Pages of publication: 7417 - 7426
• a: 5.0813 ± 0.0001 Å
• b: 12.249 ± 0.0004 Å
• c: 36.8728 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2294.99 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0417
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No