Information card for entry 2108437

Structure parameters

• Formula: C6 H8 N10
• Calculated formula: C6 H8 N10
• SMILES: n1c(nc(N)nc1c1nc(N)nc(N)n1)N
• Title of publication: Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH~4~SCN
• Authors of publication: Larsen, Finn Krebs; Hasen Mamakhel, Aref; Overgaard, Jacob; Jørgensen, Jens-Erik; Kato, Kenichi; Brummerstedt Iversen, Bo
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• a: 6.032 ± 0.0012 Å
• b: 7.796 ± 0.0016 Å
• c: 10.531 ± 0.002 Å
• α: 90°
• β: 105.9 ± 0.03°
• γ: 90°
• Cell volume: 476.28 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes