Information card for entry 7056663

Structure parameters

• Common name: 2-carbamoylguanidinium p-toluensulfonate
• Chemical name: N-carbamoylguanidinium p-toluensulfonate
• Formula: C9 H14 N4 O4 S
• Calculated formula: C9 H14 N4 O4 S
• SMILES: C(=O)(N)NC(=[NH2+])N.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Title of publication: A new procedure to obtain ε-caprolactam catalyzed by a guanidinium salt
• Authors of publication: Fernández-Stefanuto, V.; Verdía, P.; Tojo, E.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 21
• Pages of publication: 12830 - 12834
• a: 6.6195 ± 0.0013 Å
• b: 8.2505 ± 0.0019 Å
• c: 12.924 ± 0.005 Å
• α: 96.15 ± 0.03°
• β: 99.794 ± 0.018°
• γ: 97.771 ± 0.014°
• Cell volume: 683 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No