Information card for entry 4337611

Structure parameters

• Formula: C76 H66 Cl2 F2 Mn4 N8 O22 P2
• Calculated formula: C76 H66 Cl2 F2 Mn4 N8 O22 P2
• SMILES: C1=[N]2CC[N]3[Mn]2(Oc2ccccc12)(Oc1c(C=3)cccc1)[O]=P(O)(O[Mn]123[N](=Cc4c(O1)cccc4)CC[N]2=Cc1ccccc1O3)c1ccc(F)cc1.[O-]Cl(=O)(=O)=O
• Title of publication: Effect of structural isomerism on magnetic dynamics: from single-molecule magnet to single-chain magnet.
• Authors of publication: Wang, Ting-Ting; Ren, Min; Bao, Song-Song; Liu, Bin; Pi, Li; Cai, Zhong-Sheng; Zheng, Ze-Hua; Xu, Zhong-Li; Zheng, Li-Min
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 3117 - 3125
• a: 10.314 ± 0.004 Å
• b: 13.464 ± 0.006 Å
• c: 14.79 ± 0.006 Å
• α: 99.551 ± 0.006°
• β: 110.28 ± 0.005°
• γ: 100.085 ± 0.006°
• Cell volume: 1838.8 ± 1.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1754
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No