Information card for entry 7245423

Structure parameters

• Formula: C5 H6 N6
• Calculated formula: C5 H6 N6
• SMILES: n1c(N)c2nc[nH]c2nc1N
• Title of publication: Sustainable solid form screening: mechanochemical control over nucleobase hydrogen-bonded organic framework polymorphism
• Authors of publication: Stolar, Tomislav; Alić, Jasna; Lončarić, Ivor; Etter, Martin; Jung, Dahee; Farha, Omar K.; Đilović, Ivica; Meštrović, Ernest; Užarević, Krunoslav
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 10.7265 ± 0.0005 Å
• b: 11.3448 ± 0.0002 Å
• c: 11.6327 ± 0.0004 Å
• α: 109.619 ± 0.003°
• β: 108.625 ± 0.003°
• γ: 107.919 ± 0.003°
• Cell volume: 1118.77 ± 0.09 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2401
• Weighted residual factors for all reflections included in the refinement: 0.2466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No