Information card for entry 7101376

Structure parameters

• Formula: C182 H238 Mn12 N24 O51
• Calculated formula: C181.52 H216 Mn12 N24 O50.54
• Title of publication: Encapsulation of a guest molecule in a strained form: An extended 36-membered dodecanuclear manganese metallamacrocycle that accommodates a cyclooctane in the S4 symmetry conformation
• Authors of publication: Myoung Soo Lah.; Rohith P. John; Kyungjin Lee.; Dohyun Moon.; Jaejoon Park.
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 35
• a: 27.0406 ± 0.0003 Å
• b: 27.0406 ± 0.0003 Å
• c: 18.7658 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13721.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.82657 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No