Information card for entry 7118753

Structure parameters

• Formula: C13 H16 Cl2 N4 O3
• Calculated formula: C13 H16 Cl2 N4 O3
• SMILES: Oc1cc(O)ccc1N=[NH+]c1ccc(cc1)C(=[NH2+])N.O.[Cl-].[Cl-]
• Title of publication: Triggering autocatalytic reaction by host-guest interactions.
• Authors of publication: Sashuk, Volodymyr; Butkiewicz, Helena; Fiałkowski, Marcin; Danylyuk, Oksana
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 22
• Pages of publication: 4191 - 4194
• a: 6.9732 ± 0.0002 Å
• b: 15.0872 ± 0.0003 Å
• c: 14.2862 ± 0.0004 Å
• α: 90°
• β: 95.411 ± 0.002°
• γ: 90°
• Cell volume: 1496.3 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0562
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No