Information card for entry 7215051

Structure parameters

• Formula: C10 H18 Ca Cl2 N2 O4
• Calculated formula: C10 H18 Ca Cl2 N2 O4
• SMILES: C(=O)(C1CCC[NH2+]1)[O-].[Ca+2].[Cl-].C(=O)(C1CCC[NH2+]1)[O-].[Cl-]
• 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: 10.6806 ± 0.0015 Å
• b: 9.1982 ± 0.0013 Å
• c: 7.5204 ± 0.0011 Å
• α: 90°
• β: 107.139 ± 0.002°
• γ: 90°
• Cell volume: 706.01 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No