Information card for entry 1564463

Structure parameters

• Formula: C40 H32 Cd2 F4 N4 O12
• Calculated formula: C40 H32 Cd2 F4 N4 O12
• SMILES: C1(=[O][Cd]23(O1)([O]=C(N)c1c[n](ccc1)[Cd]14(OC(=[O]1)c1cc(ccc1)F)([O]=C(N)c1ccc[n]3c1)([OH2])[O]=C(O4)c1cc(F)ccc1)([OH2])[O]=C(O2)c1cc(F)ccc1)c1cc(ccc1)F
• Title of publication: The superiority of the classical synthesis compared to the hydrothermal synthesis upon the structural, optical absorption and fluorescent properties of new Cd(II) 3-fluorobenzoate complexes with Pyridine-3-carboxamide/Pyridine-3-carboxylate
• Authors of publication: Öztürkkan Özbek, Füreya Elif; Sertçelik, Mustafa; Yüksek, Mustafa; Elmalı, Ayhan; Şahin, Ertan
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 509
• Pages of publication: 119694
• a: 7.617 ± 0.002 Å
• b: 12.324 ± 0.003 Å
• c: 12.354 ± 0.004 Å
• α: 62.91 ± 0.03°
• β: 82.87 ± 0.04°
• γ: 79.41 ± 0.03°
• Cell volume: 1013.8 ± 0.6 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: 0.1097
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No