Information card for entry 4500463

Structure parameters

• Formula: C14 H12 Ca2 N2 O11
• Calculated formula: C14 H12 Ca2 N2 O11
• Title of publication: From Pincers to Steps: Synthesis, Structure, Characterization, and Transformation of a New Helical Calcium−Organic Framework, Ca[NC5H3(CO2)2](H2O)1.5
• Authors of publication: Kim, Min Kyung; Bae, Kyung-Lyul; Ok, Kang Min
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 930
• a: 13.658 ± 0.003 Å
• b: 9.837 ± 0.002 Å
• c: 13.586 ± 0.003 Å
• α: 90°
• β: 92.64 ± 0.03°
• γ: 90°
• Cell volume: 1823.4 ± 0.7 ų
• Cell temperature: 200 ± 0.2 K
• Ambient diffraction temperature: 200 ± 0.2 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: 0.1128
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No