Information card for entry 7244266

Structure parameters

• Formula: C22.5 H25 Cl N5 O0.5
• Calculated formula: C22.5 H25 Cl N5 O0.5
• SMILES: [nH+]1c(cccc1C(=N\Nc1ccccc1)\C)/C(=N/Nc1ccccc1)C.O=C(C)C.[Cl-]
• Title of publication: Multipurpose made colorimetric materials for amines, pH change and metal ion detection
• Authors of publication: Bao, Lihong; Jones, Leighton O.; Garrote Cañas, Ana M.; Yan, Yunhan; Pask, Christopher M.; Hardie, Michaele J.; Mosquera, Martin A.; Schatz, George C.; Sergeeva, Natalia N.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2684 - 2692
• a: 35.1476 ± 0.0007 Å
• b: 7.20907 ± 0.00013 Å
• c: 16.4888 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4177.96 ± 0.14 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No