Information card for entry 7210833

Structure parameters

• Formula: C48 H48 Mn2 N24 O6
• Calculated formula: C48 H48 Mn2 N24 O6
• SMILES: [Mn]12([n]3ccccc3c3[n]1cccc3)([n]1c(c4[n]2cccc4)cccc1)(n1nc(N=Nc2ncn([Mn]34([n]5c(cccc5)c5[n]3cccc5)([n]3c(cccc3)c3[n]4cccc3)[OH2])n2)nc1)[OH2].c1([n-]cnn1)N=Nc1[n-]cnn1.O.O.O.O
• Title of publication: Structures of six photochromic 3d complexes containing 3,3′-azobis-1,2,4-triazole ligand
• Authors of publication: Yang, Meng; OuYang, Zhen-Jie; Chen, Wen-Bin; Zhou, Rong-Fu; Li, Nan; Dong, Wen
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 42
• Pages of publication: 8529
• a: 8.8748 ± 0.0003 Å
• b: 25.091 ± 0.0006 Å
• c: 23.252 ± 0.0007 Å
• α: 90°
• β: 97.411 ± 0.002°
• γ: 90°
• Cell volume: 5134.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No