Information card for entry 4028138

Structure parameters

• Common name: CALIXARENE
• Formula: C82 H84 Cl6 N6 O4
• Calculated formula: C82 H84 Cl6 N6 O4
• SMILES: Oc1c2cc(cc1Cc1c(OCc3nnn(c3)Cc3c4ccccc4cc4ccccc34)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCc3nnn(c3)Cc3c4ccccc4cc4ccccc34)c(cc(c1)C(C)(C)C)C2)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Triazole-Linked Anthracenyl-Appended Calix[4]arene Conjugate As Receptor for Co(II): Synthesis, Spectroscopy, Microscopy, and Computational Studies
• Authors of publication: V. V. Sreenivasu Mummidivarapu; Vijaya Kumar Hinge; Khatija Tabbasum; Rajesh G. Gonnade; Chebrolu P. Rao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3570 - 3576
• a: 12.8268 ± 0.0014 Å
• b: 16.8384 ± 0.0018 Å
• c: 19.527 ± 0.002 Å
• α: 70.017 ± 0.006°
• β: 73.553 ± 0.006°
• γ: 74.051 ± 0.006°
• Cell volume: 3726.5 ± 0.7 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.148
• Residual factor for significantly intense reflections: 0.1034
• Weighted residual factors for significantly intense reflections: 0.2169
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No