Information card for entry 4502448

Structure parameters

• Chemical name: 1-(3-methylsulfanyl-phenyl)-3-pyridin-2-yl-urea (form IV)
• Formula: C13 H13 N3 O S
• Calculated formula: C13 H13 N3 O S
• SMILES: S(C)c1cc(NC(=O)Nc2ncccc2)ccc1
• Title of publication: Hydrogen Bonding Is Not Everything: Extensive Polymorphism in a System with Conserved Hydrogen Bonded Synthons
• Authors of publication: Fucke, Katharina; Qureshi, Naseem; Yufit, Dmitry S.; Howard, Judith A. K.; Steed, Jonathan W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 880
• a: 11.5968 ± 0.0004 Å
• b: 5.3174 ± 0.0002 Å
• c: 20.2874 ± 0.0008 Å
• α: 90°
• β: 93.45 ± 0.02°
• γ: 90°
• Cell volume: 1248.75 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No