Information card for entry 7135736

Structure parameters

• Formula: C115 H117.5 Br6 Co3 N13.5 O4
• Calculated formula: C115 H117.5 Br6 Co3 N13.5 O4
• Title of publication: Copper and manganese diazacalix[4]arene complexes: structural and cytotoxicity studies and use in ring opening polymerization of ε-caprolactone and δ-valerolactone
• Authors of publication: Razieh, Azaria C.; Redshaw, Carl; Sample, Harry C.; Hobson, Emily B.; Prior, Timothy J.; Mueller, Anja
• Journal of publication: Chemical Communications
• Year of publication: 2026
• a: 14.2178 ± 0.0005 Å
• b: 15.0893 ± 0.0004 Å
• c: 15.4758 ± 0.0004 Å
• α: 101.542 ± 0.002°
• β: 113.361 ± 0.003°
• γ: 106.394 ± 0.003°
• Cell volume: 2734.4 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No