Information card for entry 7216061

Structure parameters

• Formula: C8 H14 N4 O S
• Calculated formula: C8 H14 N4 O S
• SMILES: S(c1nnc(C(C)(C)C)c(=O)n1N)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: 6.45 ± 0.002 Å
• b: 9.401 ± 0.004 Å
• c: 9.965 ± 0.004 Å
• α: 76.674 ± 0.005°
• β: 76.909 ± 0.005°
• γ: 70.19 ± 0.005°
• Cell volume: 545.9 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 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: 0.0612
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No