Information card for entry 7118755

Structure parameters

• Formula: C13 H15 Cl N4 O2
• Calculated formula: C13 H15 Cl N4 O2
• SMILES: O.[Cl-].Oc1ccc(N=Nc2ccc(cc2)C(=[NH2+])N)cc1
• 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: 7.4885 ± 0.0002 Å
• b: 10.5846 ± 0.0003 Å
• c: 17.5033 ± 0.0004 Å
• α: 90°
• β: 98.615 ± 0.002°
• γ: 90°
• Cell volume: 1371.71 ± 0.06 ų
• Cell temperature: 100.1 ± 0.1 K
• Ambient diffraction temperature: 100.1 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No