Information card for entry 7002715

Structure parameters

• Formula: C40 H39 N8 Nd O11 S2 Zn2
• Calculated formula: C40 H39 N8 Nd O11 S2 Zn2
• SMILES: C[O]1c2cccc3c2[O]2[Nd]4567891(ON(=[O]8)=O)([O]1c8c(C=[N]%10CC[N](=C3)[Zn]2%1019N=C=S)cccc8[O]4C)[O](C)c1cccc2c1[O]5[Zn]13([N](=C2)CC[N]1=Cc1cccc(c1[O]63)[O]7C)N=C=S.CC#N
• Title of publication: Heteronuclear trimetallic and 1D polymeric 3d‒4f Schiff base complexes with OCN− and SCN− ligands
• Authors of publication: Zhao, Shunsheng; Lü, Xingqiang; Hou, Anxin; Wong, Wai-Yeung; Wong, Wai-Kwok; Yang, Xiaoping; Jones, Richard A.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 43
• Pages of publication: 9595 - 9602
• a: 12.2378 ± 0.0006 Å
• b: 12.5947 ± 0.0006 Å
• c: 16.5103 ± 0.0008 Å
• α: 87.8249 ± 0.001°
• β: 69.171 ± 0.0009°
• γ: 70.77 ± 0.001°
• Cell volume: 2236.68 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No