Information card for entry 7050122

Structure parameters

• Formula: C36.5 H28 N2 Ni O2.5 S2
• Calculated formula: C36.5 H28 N2 Ni O2.5 S2
• 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: 10.75 ± 0.001 Å
• b: 12.299 ± 0.001 Å
• c: 12.656 ± 0.001 Å
• α: 84.38 ± 0.01°
• β: 67.41 ± 0.01°
• γ: 70.99 ± 0.01°
• Cell volume: 1460 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No