Information card for entry 7045779

Structure parameters

• Chemical name: 6-(7,7-dimethyl-5,6,7,8-tetrahydro-6,8-methanoisoquinolin-3-yl)-2,4-diisopropyl-1,2,4,5-tetrazinan-3-one
• Formula: C20 H31 N5 O
• Calculated formula: C20 H31 N5 O
• Title of publication: Versatile synthesis of chiral 6-oxoverdazyl radical ligands - new building blocks for multifunctional molecule-based magnets.
• Authors of publication: Solea, Atena B.; Wohlhauser, Tobie; Abbasi, Parisa; Mongbanziama, Yvan; Crochet, Aurelien; Fromm, Katharina M.; Novitchi, Ghenadie; Train, Cyrille; Pilkington, Melanie; Mamula, Olimpia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 14
• Pages of publication: 4785 - 4789
• a: 10.2955 ± 0.0005 Å
• b: 12.354 ± 0.001 Å
• c: 16.2973 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2072.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.1506
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No