Information card for entry 7000609

Structure parameters

• Formula: C72 H68 Cl2 Mn N12 O12
• Calculated formula: C72 H68 Cl2 Mn N12 O12
• SMILES: C(=C\c1ccncc1)/c1cc[n](cc1)[Mn]([OH2])([n]1ccc(/C=C/c2ccncc2)cc1)([OH2])([OH2])[OH2].Cl(=O)(=O)(=O)[O-].n1ccc(/C=C/c2ccncc2)cc1.n1ccc(cc1)/C=C/c1ccncc1.Cl(=O)(=O)(=O)[O-].n1ccc(/C=C/c2ccncc2)cc1.n1ccc(/C=C/c2ccncc2)cc1
• 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: 9.6305 ± 0.0019 Å
• b: 13.778 ± 0.002 Å
• c: 14.123 ± 0.002 Å
• α: 80.66 ± 0.03°
• β: 74.33 ± 0.02°
• γ: 87.61 ± 0.03°
• Cell volume: 1780.4 ± 0.6 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: 0.1358
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No