Information card for entry 4512606

Structure parameters

• Formula: C66 H76 Cl2 Gd4 Mn2 N6 O22
• Calculated formula: C66 H76 Cl2 Gd4 Mn2 N6 O22
• SMILES: C1=[N]2N=C3[O]4[Gd]567892[O]=C(O[Gd]2%10%11%12%13([O]%14c%15c(C=[N](c%16c3cccc%16)[Mn]4%14([O]6%12)Cl)cccc%15[O]2C)[O]=C(C(C)(C)C)[OH][Gd]2346%12([N](=Cc%14cccc(c%14[O]%112)[O]%10C)N=C2[O]3[Mn]3%10([N](c%11c2cccc%11)=Cc2cccc%11[O](C)[Gd]%14([O](C)c%15cccc1c%15[O]5%14)([O]3c2%11)([O]4%10)([O]76)(OC(=[O]%12)C(C)(C)C)[O]=C(C(C)(C)C)[OH]9)Cl)[O]8%13)C(C)(C)C
• 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: 11.687 ± 0.005 Å
• b: 14.276 ± 0.005 Å
• c: 14.847 ± 0.005 Å
• α: 107.624 ± 0.005°
• β: 94.648 ± 0.005°
• γ: 108.89 ± 0.005°
• Cell volume: 2189.2 ± 1.4 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: 0.0777
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No