Information card for entry 7217520

Structure parameters

• Formula: C8 H18 N4 O3
• Calculated formula: C8 H18 N4 O3
• SMILES: C1CN2N[C@@H]3COCCN3N[C@H]2CO1.O
• Title of publication: Weak hydrogen and dihydrogen bonds instead of strong N‒H⋯O bonds of a tricyclic [1,2,4,5]-tetrazine derivative. Single-crystal X-ray diffraction, theoretical calculations and Hirshfeld surface analysis
• Authors of publication: Owczarek, Magdalena; Majerz, Irena; Jakubas, Ryszard
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 33
• Pages of publication: 7638
• a: 19.088 ± 0.005 Å
• b: 4.672 ± 0.003 Å
• c: 12.691 ± 0.005 Å
• α: 90°
• β: 115.56 ± 0.03°
• γ: 90°
• Cell volume: 1021 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216388
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No