Information card for entry 7028857

Structure parameters

• Formula: C132 H78 Cl3 Mn6 N12 O32
• Calculated formula: C132 H78 Cl3 Mn6 N12 O32
• SMILES: c1[n]2c(ccc1)C(=[N]1[Mn]3452O[N]2=C(c6cccc[n]6[Mn]672([O]3[Mn]2([n]3ccccc3C(=[N]2O7)C)([O]=C(O6)c2c3ccccc3cc3c2cccc3)(OC(=[O]4)c2c3ccccc3cc3c2cccc3)O1)[O]=C(O5)c1c2ccccc2cc2c1cccc2)C)C.[O-]Cl(=O)(=O)=O.c1cccc2C(=[N]3O[Mn]4567[n]8ccccc8C(=[N]4O[Mn]489([n]%10ccccc%10C(=[N]4O[Mn]3([n]12)([O]=C(O6)c1c2ccccc2cc2c1cccc2)(OC(=[O]8)c1c2ccccc2cc2c1cccc2)[O]79)C)[O]=C(O5)c1c2ccccc2cc2c1cccc2)C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Emissive molecular nanomagnets: introducing optical properties in triangular oximato {Mn(III)3} SMMs from the deliberate replacement of simple carboxylate ligands with their fluorescent analogues.
• Authors of publication: Alexandropoulos, Dimitris I.; Mowson, Andrew M.; Pilkington, Melanie; Bekiari, Vlasoula; Christou, George; Stamatatos, Theocharis C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 5
• Pages of publication: 1965 - 1969
• a: 18.4788 ± 0.001 Å
• b: 18.4788 ± 0.001 Å
• c: 28.5885 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8454.1 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2748
• Weighted residual factors for all reflections included in the refinement: 0.2842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No