Information card for entry 7700638

Structure parameters

• Formula: C7 H5 Cu N2 O S
• Calculated formula: C7 H5 Cu N2 O S
• Title of publication: Three-in-one is really better: exploring the sensing and adsorption properties in a newly designed metal-organic system incorporating a copper(ii) ion.
• Authors of publication: Khan, M. Shahnawaz; Khalid, Mohd; Ahmad, M. Shahwaz; Shahid, M.; Ahmad, Musheer
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 34
• Pages of publication: 12918 - 12932
• a: 8.0643 ± 0.0007 Å
• b: 12.4688 ± 0.001 Å
• c: 8.4994 ± 0.0007 Å
• α: 90°
• β: 110.017 ± 0.003°
• γ: 90°
• Cell volume: 803.01 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0737
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No