Information card for entry 7039860

Structure parameters

• Formula: C12 H22 Ca Cl2 N2 O4
• Calculated formula: C12 H22 Ca Cl2 N2 O4
• SMILES: [Ca](Cl)(Cl)([O]=C1CCCN1CC[OH]1)[OH]CCN2CCCC2(=O)[Ca]1(Cl)(Cl)([O]=C1CCCN1CCO)[OH]CCN1CCCC1=O
• 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: 12.9663 ± 0.0003 Å
• b: 11.8541 ± 0.0003 Å
• c: 11.4866 ± 0.0003 Å
• α: 90°
• β: 105.407 ± 0.003°
• γ: 90°
• Cell volume: 1702.09 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0232
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No