Information card for entry 4503777

Structure parameters

• Formula: C52 H41 Mn2 N12 O12
• Calculated formula: C52 H33 Mn2 N12 O12
• SMILES: [Mn]12345[O]=C(N[N]4=Cc4ccccc4O1)c1cccnc1c1ncccc1C1O[Mn]467(Oc8c(C=[N]6[N]=1)cccc8)OC(=N[N]7=Cc1ccccc1O4)c1c(nccc1)c1ncccc1C(=N[N]5=Cc1ccccc1O3)O2.O.O.O.O
• Title of publication: Molecule Cleft and Squares with Binicotinic Bishydrazone Ligand: Crystal Structures, Spectroscopic Properties, and Calculation
• Authors of publication: Wu, Benlai; Liu, Caiping; Yuan, Daqiang; Jiang, Feilong; Hong, Maochun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 3791
• a: 18.024 ± 0.007 Å
• b: 22.506 ± 0.007 Å
• c: 14.515 ± 0.006 Å
• α: 90°
• β: 124.826 ± 0.004°
• γ: 90°
• Cell volume: 4833 ± 3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No