Information card for entry 7021846

Structure parameters

• Formula: C32 H31 Er Fe N6 O12 Zn
• Calculated formula: C32 H31 Er Fe N6 O12 Zn
• SMILES: [Er]123456([O]7[Zn]89([O]3c3c(cccc3[O]2C)C=[N]8N=C([c]23[cH]8[Fe]%10%11%12%13%14%152([cH]2[c]%13([cH]%11[cH]%12[cH]%102)C(=N[N]9=Cc2c7c([O]1C)ccc2)C)[cH]([cH]8%14)[cH]3%15)C)[O]=C(O6)C)(ON(=[O]5)=O)[O]=N(=O)O4
• 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: 11.259 ± 0.005 Å
• b: 11.864 ± 0.005 Å
• c: 13.429 ± 0.005 Å
• α: 72.504 ± 0.005°
• β: 86.526 ± 0.005°
• γ: 88.687 ± 0.005°
• Cell volume: 1707.7 ± 1.2 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: 0.0626
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No