Information card for entry 7050119

Structure parameters

• Formula: C28 H21 Co N2 O2 S2
• Calculated formula: C28 H21 Co N2 O2 S2
• SMILES: [Co]1234(Oc5ccccc5C=[N]1c1ccccc1S2)Oc1ccccc1C=[N]3c1ccccc1[S]4C=C
• Title of publication: Complexation behaviour of hexadentate ligands possessing N2O4 and N2O2S2 cores: differential reactivity towards Co(II), Ni(II) and Zn(II) salts and structures of the products
• Authors of publication: Gudneppanavar Rajsekhar; Chebrolu P. Rao; Pauli Saarenketo; Kalle Nättinen; Kari Rissanen
• Journal of publication: New J. Chem.
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 75 - 84
• a: 15.279 ± 0.001 Å
• b: 12.807 ± 0.001 Å
• c: 12.191 ± 0.001 Å
• α: 90°
• β: 94.51 ± 0.01°
• γ: 90°
• Cell volume: 2378.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No