Information card for entry 7039862

Structure parameters

• Formula: C32 H68 Ca4 Cl8 N4 O12
• Calculated formula: C32 H68 Ca4 Cl8 N4 O12
• SMILES: C1(N(CCC1)CCO)=O.OCC.[Ca+2].[Cl-].[Cl-]
• Title of publication: Modulating the hydration behaviour of calcium chloride by lactam complexation.
• Authors of publication: Perrin, Andrea; Musa, Osama M.; Steed, Jonathan W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 30
• Pages of publication: 12181 - 12187
• a: 9.24 ± 0.0006 Å
• b: 9.9217 ± 0.0007 Å
• c: 15.7248 ± 0.001 Å
• α: 72.942 ± 0.006°
• β: 89.18 ± 0.005°
• γ: 74.421 ± 0.006°
• Cell volume: 1324.29 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No