Information card for entry 2108438

Structure parameters

• Formula: C7 H15 N13 O S
• Calculated formula: C7 H15 N13 O S
• SMILES: O.[S-]C#N.n1c(nc(nc1N)N)N.c1(nc(nc([nH+]1)N)N)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: 11.1348 ± 0.0009 Å
• b: 12.1287 ± 0.0011 Å
• c: 13.1868 ± 0.0012 Å
• α: 63.474 ± 0.006°
• β: 71.339 ± 0.007°
• γ: 63.549 ± 0.006°
• Cell volume: 1410.2 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0884
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.2293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes