Information card for entry 2016571

Structure parameters

• Chemical name: (N-{[4-(1,3-Benzothiazol-2-yl)anilino]carbonylmethyl-κO}iminodiacetato- κ^3^O,N,O')(1,10-phenanthroline-κ^2^N,N')cobalt(II) pentahydrate
• Formula: C31 H33 Co N5 O10 S
• Calculated formula: C31 H33 Co N5 O10 S
• SMILES: [Co]1234(OC(=O)C[N]3(CC(=[O]2)Nc2ccc(cc2)c2sc3ccccc3n2)CC(=O)O1)[n]1cccc2c1c1[n]4cccc1cc2.O.O.O.O.O
• Title of publication: (<i>N</i>-{[4-(1,3-Benzothiazol-2-yl)anilino]carbonylmethyl-κ<i>O</i>}iminodiacetato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) pentahydrate
• Authors of publication: Lin, Guo-Wu; Wang, Yue; Lu, Tao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: m179 - m181
• a: 8.999 ± 0.0007 Å
• b: 12.7766 ± 0.0007 Å
• c: 14.0652 ± 0.0008 Å
• α: 92.661 ± 0.002°
• β: 102.77 ± 0.002°
• γ: 97.389 ± 0.002°
• Cell volume: 1559.38 ± 0.17 ų
• Cell temperature: 123.1 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 significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes