Information card for entry 7216235

Structure parameters

• Formula: C16 H32 Ca Cl2 N12 O18
• Calculated formula: C16 H32 Ca Cl2 N12 O18
• Title of publication: Ca2+ metal ion adducts with cytosine, cytidine and cytidine 5’-monophosphate. A comprehensive study of calcium reactivity towards building units of nucleic acids.
• Authors of publication: Marino, Nadia; Armentano, Donatella; Zanchini, Claudia; De Munno, G.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• a: 6.966 ± 0.003 Å
• b: 10.138 ± 0.002 Å
• c: 13.113 ± 0.003 Å
• α: 70.48 ± 0.02°
• β: 86.08 ± 0.03°
• γ: 71.43 ± 0.03°
• Cell volume: 826.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1379
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No