Information card for entry 7035304

Structure parameters

• Formula: C40 H44 Cl2 Mn2 N4 O12
• Calculated formula: C40 H44 Cl2 Mn2 N4 O12
• SMILES: c1cccc2c1C(CC)=[N]1CC[N]3[Mn]41([O]2[Mn]125([N](=C(c6ccccc6[O]42)CC)CC[N]1=C(CC)c1ccccc1O5)OCl(=O)(=O)=O)(OCl(=O)(=O)=O)Oc1c(C=3CC)cccc1
• Title of publication: Tuning of exchange coupling by the Mn-O distance and phenoxido bridging angle: an experimental and theoretical study of the family of Mn(iii) dimers with salen type ligands.
• Authors of publication: Seth, Piya; Giri, Sanjib; Ghosh, Ashutosh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 12863 - 12870
• a: 8.4752 ± 0.0011 Å
• b: 19.475 ± 0.003 Å
• c: 12.1122 ± 0.0016 Å
• α: 90°
• β: 93.477 ± 0.002°
• γ: 90°
• Cell volume: 1995.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No