Information card for entry 7213273

Structure parameters

• Formula: C26 H34 Ca Cl2 N6 O16
• Calculated formula: C26 H34 Ca Cl2 N6 O16
• Title of publication: Calcium complexes of macrocyclic lactams: their structure and calcium induced conformational changes
• Authors of publication: Szumna, Agnieszka; Gryko, Daniel T.; Jurczak, Janusz
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 1553
• a: 23.1803 ± 0.0015 Å
• b: 10.1436 ± 0.0003 Å
• c: 14.6585 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3446.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No