Information card for entry 7707344

Structure parameters

• Chemical name: 2-[(2,6-Di(pyrazol-1-yl)pyridine)-4-carboxy]ethyl (R)-lipoate (L3)
• Formula: C22 H25 N5 O4 S2
• Calculated formula: C22 H25 N5 O4 S2
• 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: 7.1017 ± 0.0001 Å
• b: 17.0738 ± 0.0001 Å
• c: 18.7947 ± 0.0002 Å
• α: 90°
• β: 91.382 ± 0.001°
• γ: 90°
• Cell volume: 2278.25 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.2257
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No