Information card for entry 4323883

Structure parameters

• Formula: C48 H56 Cl2 Mn3 N2 O18
• Calculated formula: C48 H56 Cl2 Mn3 N2 O18
• SMILES: Oc1c(C2=[O][Mn]345[N](=Cc6c(cccc6)O3)C(C[O]4[Mn]34([O]6CC([N]7=Cc8c(cccc8)O[Mn]67([O]=C(O3)C)OC(=[O]4)c3cc(ccc3O)Cl)(CO)C)([O]=C(O5)C)O2)(CO)C)cc(cc1)Cl.O1CCCC1.O1CCCC1
• Title of publication: Manganese(II/II/II) and Manganese(III/II/III) Trinuclear Compounds. Structure and Solid and Solution Behavior
• Authors of publication: Vasilis Tangoulis; Dora A. Malamatari; Kali Soulti; Voula Stergiou; Catherine P. Raptopoulou; Aris Terzis; Themistoklis A. Kabanos; Dimitris P. Kessissoglou
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 4974 - 4983
• a: 8.776 ± 0.003 Å
• b: 22.182 ± 0.007 Å
• c: 13.575 ± 0.004 Å
• α: 90°
• β: 94.44 ± 0.01°
• γ: 90°
• Cell volume: 2634.7 ± 1.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0597
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.1104
• Weighted residual factors for significantly intense reflections: 0.0957
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No