Information card for entry 2201162

Structure parameters

• Chemical name: bis-(1,2-diaminobenzene-N)-bis-(1,3-diphenyl-1,3-propanedionato-O,O)zinc(II)
• Formula: C42 H38 N4 O4 Zn
• Calculated formula: C42 H38 N4 O4 Zn
• SMILES: C1(=[O][Zn]2([NH2]c3ccccc3N)([NH2]c3c(N)cccc3)([O]=C(C=C(c3ccccc3)O2)c2ccccc2)OC(=C1)c1ccccc1)c1ccccc1
• Title of publication: Octahedral arrangement of <i>trans</i>-bis(diphenylpropanedionato)bis(<i>o</i>-phenylenediamino)zinc(II)
• Authors of publication: Ovalle-Marroquín, Pilar; Gómez-Lara, Jacobo; Hernández-Ortega, Simón
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: m269 - m271
• a: 7.553 ± 0.001 Å
• b: 12.328 ± 0.002 Å
• c: 19.038 ± 0.002 Å
• α: 90°
• β: 98.317 ± 0.008°
• γ: 90°
• Cell volume: 1754 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes