Information card for entry 7706218

Structure parameters

• Formula: C86 H70 Ca3 N4 O16
• Calculated formula: C86 H70 Ca3 N4 O16
• Title of publication: An uncoordinated tertiary nitrogen based tricarboxylate calcium network with Lewis acid-base dual catalytic sites for cyanosilylation of aldehydes.
• Authors of publication: Wang, Ying-Xia; Wang, Hui-Min; Meng, Pan; Song, Dong-Xia; Hou, Juan-Juan; Zhang, Xian-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 1740 - 1745
• a: 8.7338 ± 0.0005 Å
• b: 12.7784 ± 0.0009 Å
• c: 21.269 ± 0.0019 Å
• α: 73.111 ± 0.007°
• β: 84.39 ± 0.006°
• γ: 76.799 ± 0.005°
• Cell volume: 2210 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.1374
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2329
• Weighted residual factors for all reflections included in the refinement: 0.2637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No