Information card for entry 4318204

Structure parameters

• Formula: C54 H42 Mn2 N4 O10
• Calculated formula: C54 H42 Mn2 N4 O10
• SMILES: C1(C=C2c3c4c(cc(c3)C)C(=O)O[Mn]3(O4)([n]4ccccc4)([n]4ccccc4)[O]=C(C=C(c4c5c(cc(c4)C)C(=O)O[Mn]([n]4ccccc4)([n]4ccccc4)([O]=1)(O2)O5)O3)c1ccccc1)c1ccccc1
• Title of publication: A Solvent-Controlled Switch of Manganese Complex Assemblies with a β-Diketonate-Based Ligand
• Authors of publication: Guillem Aromí; Patrick Gamez; Olivier Roubeau; Paula Carrero Berzal; Huub Kooijman; Anthony L. Spek; Willem L. Driessen; Jan Reedijk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3673 - 3683
• a: 9.4178 ± 0.001 Å
• b: 10.7732 ± 0.0012 Å
• c: 15.0188 ± 0.0015 Å
• α: 94.584 ± 0.01°
• β: 108.001 ± 0.01°
• γ: 100.489 ± 0.01°
• Cell volume: 1409.8 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No