Information card for entry 7028858

Structure parameters

• Formula: C54 H42 Cl Mn3 N6 O14
• Calculated formula: C54 H42 Cl Mn3 N6 O14
• SMILES: [Mn]12345[O]6[Mn]78([O]=C(c9ccc%10ccccc%10c9)O[Mn]69([N](O7)=C(c6[n]9cccc6)C)([O]=C(O1)c1ccc6ccccc6c1)O[N]2=C(C)c1[n]3cccc1)([N](O4)=C(c1[n]8cccc1)C)OC(=[O]5)c1ccc2ccccc2c1.Cl(=O)(=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: 20.223 ± 0.005 Å
• b: 18.555 ± 0.005 Å
• c: 19.641 ± 0.005 Å
• α: 90°
• β: 118.303 ± 0.01°
• γ: 90°
• Cell volume: 6489 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No