Information card for entry 7216238

Structure parameters

• Formula: C72 H80 Ca4 Cl8 N24 O100
• Calculated formula: C72 H88 Ca4 Cl N24 O60
• 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: 21.7076 ± 0.0009 Å
• b: 21.7076 ± 0.0009 Å
• c: 59.216 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 27904 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 98
• Hermann-Mauguin space group symbol: I 41 2 2
• Hall space group symbol: I 4bw 2bw
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No