Information card for entry 8102520

Structure parameters

• Formula: C19 H21 Cl N2 O6 Zn
• Calculated formula: C19 H21 Cl N2 O6 Zn
• SMILES: [Zn]12(Cl)([n]3c(c4[n]1cccc4)cccc3)[O]=C(O2)/C=C/c1ccc(O)cc1.O.O.O
• Title of publication: Crystal structure of (4-hydroxylcinnamato-O,O')-chloro-(1,10-phenanthroline-N,N')zinc(II) trihydrate, Zn(C9H7O3)(C10H8N2)Cl · 3H2O
• Authors of publication: Ling Chen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 565
• a: 10.2734 ± 0.0002 Å
• b: 18.2611 ± 0.0003 Å
• c: 15.0282 ± 0.0002 Å
• α: 90°
• β: 132.946 ± 0.001°
• γ: 90°
• Cell volume: 2063.75 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No