Information card for entry 7009749

Structure parameters

• Formula: C16 H38 Ba Cl2 N6 O10
• Calculated formula: C16 H38 Ba Cl2 N6 O9.98
• Title of publication: Synthesis, solution studies and structural characterisation of complexes of a mixed oxa‒aza macrocycle bearing pendant amino arms
• Authors of publication: Tei, Lorenzo; Blake, Alexander J.; Bencini, Andrea; Valtancoli, Barbara; Wilson, Claire; Schröder, Martin
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 22
• Pages of publication: 4122
• a: 9.402 ± 0.001 Å
• b: 14.365 ± 0.002 Å
• c: 19.363 ± 0.002 Å
• α: 90°
• β: 96.504 ± 0.002°
• γ: 90°
• Cell volume: 2598.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No