Information card for entry 7000611

Structure parameters

• Formula: C54 H52 Mn2 N12 O4 S4
• Calculated formula: C54 H52 Mn2 N12 O4 S4
• Title of publication: Combining hydrogen bonding and metal coordination for controlling topochemical [2 + 2] cycloaddition from multi-component assemblies
• Authors of publication: Briceño, Alexander; Hill, Yennifer; González, Teresa; Díaz de Delgado, Graciela
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 9
• Pages of publication: 1602 - 1610
• a: 13.56 ± 0.003 Å
• b: 14.697 ± 0.004 Å
• c: 14.835 ± 0.004 Å
• α: 87.44 ± 0.03°
• β: 75.845 ± 0.017°
• γ: 82.6 ± 0.03°
• Cell volume: 2842.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No