Information card for entry 4342569

Structure parameters

• Formula: C39 H35 N5 O
• Calculated formula: C39 H35 N5 O
• SMILES: O.[nH]1c2C(=c3nc(c4[nH]c(cc4)C(C)(C)c4[nH]c(c5nc(cc5)=C(c1cc2)c1ccc(cc1)C)cc4)cc3)c1ccc(C)cc1
• Title of publication: Synthesis, structure, and hg(2+)-ion-sensing properties of stable calixazasmaragdyrins.
• Authors of publication: Chatterjee, Tamal; Areti, Sivaiah; Ravikanth, Mangalampalli
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2885 - 2892
• a: 8.443 ± 0.002 Å
• b: 16.308 ± 0.004 Å
• c: 22.317 ± 0.005 Å
• α: 90°
• β: 95.49 ± 0.003°
• γ: 90°
• Cell volume: 3058.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No