Information card for entry 7245421

Structure parameters

• Formula: C5 H6 N6
• Calculated formula: C5 H6 N6
• SMILES: Nc1nc(nc2[nH]cnc12)N
• 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: 18.8845 ± 0.0007 Å
• b: 18.8845 ± 0.0007 Å
• c: 10.7786 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3328.9 ± 0.2 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No