Information card for entry 7101581

Structure parameters

• Formula: C144 H96 Mn16 N66 O30
• Calculated formula: C144 H96 Mn16 N66 O30
• SMILES: c1cccc2C=[N]3N=C4[O]5[Mn]673([n]12)[O]1[Mn]2389[n]%10ccccc%10C=[N]3N=C3[O]2[Mn]2%10%11%12[O]%13[Mn]%14%15%165[n]5c4ccc4[n]5[Mn]5%17%18([O]%19C4=N[N]4=Cc%20[n](cccc%20)[Mn]%20%21%194[O]4C(c%19ccc%22C%23=N[N]%24=Cc%25cccc[n]%25[Mn]%25%26%27%24[n]%24ccccc%24C=[N]%25N=C%24c%25ccc%28[n]%29[n]%25[Mn]%25%30%31([O]%26%24)[O]%24C(c%26ccc%32C([O]5[Mn]5%33%34([O]%35C(c%36ccc3[n]2[n]5%36)=N[N]2=Cc3cccc[n]3[Mn]34%352[n]%19[n]%22[Mn]24([n]5ccccc5C=[N]4N=C4[O]2[Mn]2%24([n]5c4ccc4C%19[O]%22[Mn]%24([O]%35C(c%36ccc(C%13=N[N]%15=Cc%13cccc[n]%16%13)[n]%10[n]%24%36)=N[N]%10=Cc%13cccc[n]%13[Mn]%29%35%10([O]%10C%28=N[N]%13=Cc%15[n](cccc%15)[Mn]%15%16%10%13[O]%10C(c%13ccc(C1=N[N]6=Cc1cccc[n]71)[n]8[n]%13[Mn]1%22%10([N](=Cc6cccc[n]16)N=%19)O9)=N[N]%16=Cc1cccc[n]%151)O%25)([n]54)(O2)O%12)([n]%26[n]%32%33)O%34)([O]%23%27)O3)O%11)=N[N]%18=Cc1cccc[n]%171)=N[N]%30=Cc1cccc[n]%311)=N[N]%21=Cc1cccc[n]%201)O%14.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: A self-assembled hexa-decanuclear 4 x [2x2] Mn(II)16 square grid from a pyridazine bis hydrazone ligand synthesis, structure and magnetism
• Authors of publication: L.Thompson; L.N.Dawe; S.Dey
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 47
• a: 40.32 ± 0.02 Å
• b: 12.99 ± 0.006 Å
• c: 22.83 ± 0.012 Å
• α: 90°
• β: 117.67 ± 0.008°
• γ: 90°
• Cell volume: 10590 ± 9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.233
• Weighted residual factors for all reflections included in the refinement: 0.2446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No