Information card for entry 1516860

Structure parameters

• Formula: C12 H14 Ca N4 O8
• Calculated formula: C12 H14 Ca N4 O8
• SMILES: [Ca]1234(ON(=[O]1)=O)(ON(=[O]2)=O)(OCc1[n]3cccc1)OCc1[n]4cccc1
• Title of publication: Synthesis, crystal structure and NMR investigation of novel Ca(II) complexes with heterocyclic alcohol, aldehyde and carboxylate ligands. Evaluation of Ca(II) and Cd(II) analogues for anticancer activity
• Authors of publication: Barbara Barszcz; Joanna Masternak; Maciej Hodorowicz; Ewa Matczak-Jon; Agnieszka Jablonska-Wawrzycka; Katarzyna Stadnicka; Malgorzata Zienkiewicz; Karolina Krolewska; Julia Kazmierczak-Baranska
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 399
• Pages of publication: 85 - 94
• a: 13.282 ± 0.0003 Å
• b: 8.414 ± 0.0002 Å
• c: 16.325 ± 0.0004 Å
• α: 90°
• β: 111.439 ± 0.002°
• γ: 90°
• Cell volume: 1698.16 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No