Information card for entry 4115948

Structure parameters

• Common name: 99003a
• Formula: C17 H17 N5 S
• Calculated formula: C17 H17 N5 S
• SMILES: S(N=n1c(nnc(n1)c1ccccc1)c1ccccc1)CCC
• Title of publication: Nucleophile-Induced Intramolecular Dipole 1,5-Transfer and 1,6-Cyclization: Experimental and ab Initio Studies of Formation, Thermolysis, and Molecular and Electronic Structures of 3,6-Diphenyl-1-propanesulfenimido-1,2,4,5-tetrazine
• Authors of publication: Piotr Kaszynski; Victor G. Young
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 2087 - 2095
• a: 6.8294 ± 0.0004 Å
• b: 13.6781 ± 0.0009 Å
• c: 17.5898 ± 0.0012 Å
• α: 90°
• β: 90.666 ± 0.001°
• γ: 90°
• Cell volume: 1643.01 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.0775
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No