Information card for entry 2212118

Structure parameters

• Chemical name: Aqua[(benzothiazol-2-ylsulfanyl)acetato-κO]bis(1,10-phenanthroline- κ^2^N,N')cadmium(II) nitrate monohydrate
• Formula: C33 H26 Cd N6 O7 S2
• Calculated formula: C33 H26 Cd N6 O7 S2
• SMILES: [Cd]12([n]3cccc4c3c3[n]1cccc3cc4)([n]1cccc3c1c1[n]2cccc1cc3)(OC(=O)CSc1nc2c(s1)cccc2)[OH2].N(=O)(=O)[O-].O
• Title of publication: Aqua[(benzothiazol-2-ylsulfanyl)acetato-κ<i>O</i>]bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II) nitrate monohydrate
• Authors of publication: Bian, He-Dong; Huang, Fu-Ping; Yu, Qing; Liang, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m369 - m371
• a: 9.545 ± 0.002 Å
• b: 13.733 ± 0.004 Å
• c: 14.15 ± 0.004 Å
• α: 61.742 ± 0.002°
• β: 82.225 ± 0.003°
• γ: 89.823 ± 0.003°
• Cell volume: 1614.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes