Information card for entry 7707342

Structure parameters

• Chemical name: Tertbutyl 2-[(2,6-di(pyrazol-1-yl)pyridine)-4-carboxamido]acetate
• Formula: C18 H20 N6 O3
• Calculated formula: C18 H20 N6 O3
• 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: 12.2001 ± 0.0002 Å
• b: 10.0229 ± 0.0002 Å
• c: 30.9937 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3789.92 ± 0.11 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No