Information card for entry 7000610

Structure parameters

• Formula: C26 H24 Mn N6 O2 S2
• Calculated formula: C26 H24 Mn N6 O2 S2
• SMILES: [Mn](N=C=S)(N=C=S)([n]1ccc(/C=C/c2ccncc2)cc1)([n]1ccc(/C=C/c2ccncc2)cc1)([OH2])[OH2]
• 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: 6.9044 ± 0.0016 Å
• b: 10.124 ± 0.003 Å
• c: 10.675 ± 0.004 Å
• α: 89.66 ± 0.03°
• β: 81.52 ± 0.02°
• γ: 70.28 ± 0.02°
• Cell volume: 694 ± 0.4 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: 0.0673
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No