Information card for entry 7215054

Structure parameters

• Formula: C5 H11 Ca Cl2 N O3
• Calculated formula: C5 H11 Ca Cl2 N O3
• Title of publication: An unusual linker and an unexpected node: CaCl2 dumbbells linked by proline to form square lattice networks
• Authors of publication: Lamberts, Kevin; Porsche, Sven; Hentschel, Bernd; Kuhlen, Torsten; Englert, Ulli
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 3305
• a: 6.9732 ± 0.0006 Å
• b: 11.7268 ± 0.0011 Å
• c: 12.1168 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 990.83 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No