Information card for entry 4336653

Structure parameters

• Formula: C154 H170 Mn6 N20 O32
• Calculated formula: C114 H98 Mn6 N12 O24
• SMILES: [N]12=C(c3[n](cccc3)[Mn]3451O[N]1=C(c6cccc[n]6[Mn]6781[O]3[Mn]1([N](=C(c3[n]1cccc3)C)O6)(O2)([O]=C(O8)C1[C@@H](C([C@H]1c1ccccc1)C(=O)[O-])c1ccccc1)[O]=C(C1[C@@H](C(C2=[O][Mn]3689[N](O[Mn]%10%11%12([N](=C(c%13[n]%10cccc%13)C)O[Mn]%10([N](=C(c%13cccc[n]%10%13)C)O8)([O]6%11)(O2)[O]=C(O%12)C2[C@H](C([C@@H]2c2ccccc2)C(=O)[O-])c2ccccc2)[O]=C(C2[C@H](C(C(=[O]4)O7)[C@@H]2c2ccccc2)c2ccccc2)O9)=C(c2[n]3cccc2)C)[C@H]1c1ccccc1)c1ccccc1)O5)C)C
• Title of publication: Dimeric and Tetrameric Supramolecular Aggregates of Single-Molecule Magnets via Carboxylate Substitution
• Authors of publication: Andrew M. Mowson; Tu N. Nguyen; Khalil A. Abboud; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12320 - 12322
• a: 13.5272 ± 0.0005 Å
• b: 15.9384 ± 0.0005 Å
• c: 17.8515 ± 0.0006 Å
• α: 76.015 ± 0.001°
• β: 80.849 ± 0.001°
• γ: 80.895 ± 0.001°
• Cell volume: 3658.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0381
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No