Information card for entry 4329027

Structure parameters

• Formula: C88 H96 N10 O9 Zn
• Calculated formula: C88 H96 N10 O9 Zn
• SMILES: [Zn]1234Oc5c(Cn6nnc(COc7c8cc(cc7Cc7c(O)c(cc(c7)C(C)(C)C)Cc7c(OCc9nnn(Cc%10c(O1)c(C=[N]4Cc1[n]3cccc1)cc(c%10)C(C)(C)C)c9)c(cc(c7)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)C8)C(C)(C)C)c6)cc(cc5C=[N]2Cc1ncccc1)C(C)(C)C.CO.CO.O
• Title of publication: Imino-Phenolic-Pyridyl Conjugates of Calix[4]arene (L1 and L2) as Primary Fluorescence Switch-on Sensors for Zn2+ in Solution and in HeLa Cells and the Recognition of Pyrophosphate and ATP by [ZnL2]
• Authors of publication: Rakesh Kumar Pathak; Vijaya Kumar Hinge; Ankit Rai; Dulal Panda; Chebrolu Pulla Rao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4994 - 5005
• a: 11.0065 ± 0.0003 Å
• b: 16.4816 ± 0.0007 Å
• c: 24.5981 ± 0.001 Å
• α: 106.453 ± 0.004°
• β: 90.525 ± 0.003°
• γ: 93.464 ± 0.003°
• Cell volume: 4270.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1523
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.2449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No