Information card for entry 1516861

Structure parameters

• Formula: C10 H12 Ca N6 O8
• Calculated formula: C10 H12 Ca N6 O8
• SMILES: [Ca]1234([n]5c[nH]c(c5C=[O]1)C)([n]1c[nH]c(c1C=[O]3)C)([O]=N(=O)O4)ON(=[O]2)=O
• 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: 7.0216 ± 0.0004 Å
• b: 7.6611 ± 0.0004 Å
• c: 14.6518 ± 0.0009 Å
• α: 82.762 ± 0.003°
• β: 83.74 ± 0.003°
• γ: 85.249 ± 0.002°
• Cell volume: 775.31 ± 0.08 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: 0.0711
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No