Information card for entry 7020028

Structure parameters

• Formula: C29 H39 N3 Ni O8 S
• Calculated formula: C29 H39 N3 Ni O8 S
• SMILES: [Ni]12(N(c3c([N]2=Cc2c(O1)cccc2)cccc3)S(=O)(=O)c1cccc2c(N(C)C)cccc12)([OH2])([OH2])[OH2].CCOCC.O
• Title of publication: Versatile coordination behaviour of an asymmetric half-salen ligand bearing a dansyl fluorophore.
• Authors of publication: Romero, María J; Pedrido, Rosa; González-Noya, Ana M; Maneiro, Marcelino; Fernández-García, M Isabel; Zaragoza, Guillermo; Bermejo, Manuel R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 35
• Pages of publication: 10832 - 10844
• a: 11.3061 ± 0.0011 Å
• b: 11.4223 ± 0.0019 Å
• c: 12.998 ± 0.003 Å
• α: 67.06 ± 0.014°
• β: 80.5 ± 0.01°
• γ: 77.41 ± 0.008°
• Cell volume: 1502.7 ± 0.5 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: 0.0741
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cukα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No