Information card for entry 7010880

Structure parameters

• Formula: C45 H53 Mn N5 O5
• Calculated formula: C45 H53 Mn N5 O5
• SMILES: [Mn]12([OH2])(OC(=O)C(c3ccccc3)c3ccccc3)(OC(=O)C(c3ccccc3)c3ccccc3)[n]3c([nH]c(c3C[N]2(Cc2[n]1c([nH]c2C)CC)CCC)C)CC
• Title of publication: Tuning the coordination mode in mononuclear manganese complexes by changing the steric bulk of the carboxylates
• Authors of publication: Warzeska, Sabine T.; Miccichè, Fabrizio; Mimmi, M. Chiara; Bouwman, Elisabeth; Kooijman, Huub; Spek, Anthony L.; Reedijk, Jan
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 23
• Pages of publication: 3507
• a: 9.7558 ± 0.001 Å
• b: 19.356 ± 0.003 Å
• c: 22.421 ± 0.004 Å
• α: 90°
• β: 92.589 ± 0.01°
• γ: 90°
• Cell volume: 4229.5 ± 1.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No