Information card for entry 7216062

Structure parameters

• Formula: C8 H14 N4 O S
• Calculated formula: C8 H14 N4 O S
• SMILES: S(c1nnc(c(=O)n1N)C(C)(C)C)C
• Title of publication: Exploring polymorphism by solvent mediation in potentially active herbicide Metribuzin: A subtle interplay of weak intermolecular interactions
• Authors of publication: Chopra, Deepak; Mohan, T. P.; Rao, K. Sundaraja; Row, T. N. Guru
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 62
• Pages of publication: 374
• a: 14.182 ± 0.009 Å
• b: 9.295 ± 0.006 Å
• c: 8.723 ± 0.005 Å
• α: 90°
• β: 104.309 ± 0.01°
• γ: 90°
• Cell volume: 1114.2 ± 1.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• 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: 0.0731
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No