Information card for entry 7037461

Structure parameters

• Formula: C21 H13 Cl0 Cu N5 O3 S2
• Calculated formula: C21 H13 Cu N5 O3 S2
• SMILES: [Cu]12N(C(=O)c3[n]1c(C(=O)N2c1sc2c(n1)cccc2)ccc3)c1sc2c(n1)cccc2.O
• Title of publication: Chemosensors containing appended benzothiazole group(s): selective binding of Cu(2+) and Zn(2+) ions by two related receptors.
• Authors of publication: Bansal, Deepak; Gupta, Rajeev
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 45
• Journal issue: 2
• Pages of publication: 502 - 507
• a: 6.075 ± 0.005 Å
• b: 12.054 ± 0.005 Å
• c: 26.823 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1964.2 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No