Information card for entry 4512607

Structure parameters

• Formula: C82 H100 Cl2 Mn2 N14 O22 Tb4
• Calculated formula: C82 H100 Cl2 Mn2 N14 O22 Tb4
• SMILES: C12=N[N]3[Tb]456789[O]1[Mn]1%10([N](=Cc%11c%12[O]1[Tb]1%13%14([O](c%12ccc%11)C)([O]=C(O[Tb]%11%12%15%16%17([N](=Cc%18cccc(c%18[O]%13%11)[O]1C)N=C1[O]%12[Mn]%11%12([N](c%13c1cccc%13)=Cc1c%13[O]%11[Tb]%11([O](C)c%18cccc(c%18[O]6%11)C=3)([O](c%13ccc1)C)([O]=C(O7)C(C)(C)C)(OC(C(C)(C)C)=[O]%15)([O]%16%12)[OH]8%17)Cl)[OH]9%14)C(C)(C)C)([O]=C(C(C)(C)C)O4)[O]5%10)c1c2cccc1)Cl.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Chair-Shaped MnII2LnIII4(Ln = Gd, Tb, Dy, Ho) Heterometallic Complexes Assembled from a Tricompartmental Aminobenzohydrazide Ligand
• Authors of publication: Chakraborty, Amit; Bag, Prasenjit; Goura, Joydeb; Bar, Arun Kumar; Sutter, Jean-Pascal; Chandrasekhar, Vadapalli
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 848
• a: 13.425 ± 0.005 Å
• b: 13.637 ± 0.005 Å
• c: 14.927 ± 0.005 Å
• α: 73.564 ± 0.005°
• β: 69.223 ± 0.005°
• γ: 68.784 ± 0.005°
• Cell volume: 2344.1 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No