Information card for entry 7244273

Structure parameters

• Formula: C46 H38 Cl2 F12 N10 O12 Zn
• Calculated formula: C46 H38 Cl2 F12 N10 O12 Zn
• SMILES: [Zn]1234([n]5c(cccc5C(=[N]2Nc2ccc(OC(F)(F)F)cc2)C)C(=[N]1Nc1ccc(OC(F)(F)F)cc1)C)[n]1c(cccc1C(=[N]4Nc1ccc(OC(F)(F)F)cc1)C)C(=[N]3Nc1ccc(OC(F)(F)F)cc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 13.1544 ± 0.0004 Å
• b: 21.5464 ± 0.0004 Å
• c: 18.6498 ± 0.0006 Å
• α: 90°
• β: 109.32 ± 0.003°
• γ: 90°
• Cell volume: 4988.2 ± 0.3 ų
• Cell temperature: 120.1 ± 0.4 K
• Ambient diffraction temperature: 120.1 ± 0.4 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No