Information card for entry 7021844

Structure parameters

• Formula: C32 H31 Fe N6 O12 Tb Zn
• Calculated formula: C32 H31 Fe N6 O12 Tb Zn
• SMILES: [Tb]123456([O]7[Zn]89([O]2c2c(cccc2[O]5C)C=[N]8N=C(C)[c]25[cH]8[Fe]%10%11%12%13%14%152([cH]2[cH]%10[cH]%13[c]%11([cH]%122)C(=N[N]9=Cc2c7c([O]1C)ccc2)C)[cH]5[cH]%15[cH]8%14)[O]=C(O4)C)(ON(=O)=[O]6)ON(=[O]3)=O
• Title of publication: Ferrocene-based compartmental ligand for the assembly of neutral Zn(II)/Ln(III) heterometallic complexes.
• Authors of publication: Chandrasekhar, Vadapalli; Chakraborty, Amit; Sañudo, E Carolina
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13436 - 13443
• a: 11.306 ± 0.002 Å
• b: 11.882 ± 0.003 Å
• c: 13.432 ± 0.003 Å
• α: 72.214 ± 0.004°
• β: 86.364 ± 0.004°
• γ: 88.696 ± 0.004°
• Cell volume: 1714.7 ± 0.7 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: 0.0658
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No