Information card for entry 7131089

Structure parameters

• Formula: C39 H38 Cl2 N4 O2
• Calculated formula: C39 H38 Cl2 N4 O2
• Title of publication: Ring-fused hexahydro-1,2,4,5-tetrazines: synthesis, structure, and mechanistic studies on isolable rotational isomers.
• Authors of publication: Toda, Yasunori; Kooguchi, Airi; Sukegawa, Kimiya; Kikuchi, Ayaka; Suga, Hiroyuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 6
• Pages of publication: 700 - 703
• a: 12.157 ± 0.0017 Å
• b: 12.4397 ± 0.0018 Å
• c: 13.855 ± 0.002 Å
• α: 65.487 ± 0.002°
• β: 84.06 ± 0.002°
• γ: 62.571 ± 0.002°
• Cell volume: 1682.1 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1298
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No