Information card for entry 2236028

Structure parameters

• Chemical name: Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)bis(4- formylbenzoato-κ<i>O</i>^1^)zinc
• Formula: C36 H42 N4 O10 Zn
• Calculated formula: C36 H42 N4 O10 Zn
• SMILES: c1(ccc(cc1)C=O)C(=O)O[Zn]([n]1cc(ccc1)C(=O)N(CC)CC)([n]1cc(ccc1)C(=O)N(CC)CC)(OC(=O)c1ccc(cc1)C=O)([OH2])[OH2]
• Title of publication: Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)bis(4-formylbenzoato-κ<i>O</i>^1^)zinc
• Authors of publication: Sertçelik, Mustafa; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m1067 - m1068
• a: 7.1988 ± 0.0002 Å
• b: 8.5347 ± 0.0002 Å
• c: 15.9719 ± 0.0004 Å
• α: 85.435 ± 0.003°
• β: 78.01 ± 0.003°
• γ: 67.846 ± 0.002°
• Cell volume: 889.03 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0286
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes