Information card for entry 1506855

Structure parameters

• Formula: C10 H12 N2 O S
• Calculated formula: C10 H12 N2 O S
• SMILES: s1cc(CCNC(=O)[C@@H]([N]#[C])C)cc1
• Title of publication: Electroformed Giant Vesicles from Thiophene-Containing Rod−Coil Diblock Copolymers
• Authors of publication: Vriezema, Dennis M.; Kros, Alexander; de Gelder, René; Cornelissen, Jeroen J. L. M.; Rowan, Alan E.; Nolte, Roeland J. M.
• Journal of publication: Macromolecules
• Year of publication: 2004
• Journal volume: 37
• Journal issue: 12
• Pages of publication: 4736
• a: 4.7799 ± 0.0006 Å
• b: 9.3152 ± 0.0009 Å
• c: 24.7353 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1101.36 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1477
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections: 0.1728
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No