Information card for entry 1512982

Structure parameters

• Formula: C13 H15 Cu N3 O6 S
• Calculated formula: C13 H15 Cu N3 O6 S
• SMILES: [Cu]12([n]3c(c4[n]1cccc4)cccc3)(OC(=O)C([NH2]2)CS(=O)(=O)[O-])[OH2]
• Title of publication: Synthesis, characterization and X-ray crystallographic investigation of 2-D hybrid hydrogen bonded and rectangular grid networks in Cu(II) and Co(II) metal complexes
• Authors of publication: Amal Cherian Kathalikkattil; Kamal Kumar Bisht; P.S. Subramanian; Eringathodi Suresh
• Journal of publication: Polyhedron
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 1801 - 1809
• a: 7.0926 ± 0.0007 Å
• b: 9.5222 ± 0.001 Å
• c: 11.4002 ± 0.0012 Å
• α: 80.361 ± 0.002°
• β: 81.178 ± 0.002°
• γ: 85.604 ± 0.002°
• Cell volume: 749.06 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No