Information card for entry 7023605

Structure parameters

• Formula: C37 H31 N4 O3 Zn
• Calculated formula: C37 H30 N4 O3 Zn
• SMILES: c1ccc2cccc3c2[n]1[Zn]124([N]3=Cc3cc(cc(c3O2)C)C)[n]2cccc3cccc(c23)[N]1=Cc1cc(cc(c1O4)C)C.CO
• Title of publication: Synthesis, structure and spectral properties of O,N,N coordinating ligands and their neutral Zn(ii) complexes: a combined experimental and theoretical study.
• Authors of publication: Hens, Amar; Mondal, Pallab; Rajak, Kajal Krishna
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 41
• Pages of publication: 14905 - 14915
• a: 11.806 ± 0.005 Å
• b: 12.117 ± 0.005 Å
• c: 12.312 ± 0.005 Å
• α: 85.883 ± 0.005°
• β: 62.824 ± 0.005°
• γ: 87.652 ± 0.005°
• Cell volume: 1562.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No