Information card for entry 7021847

Structure parameters

• Formula: C32 H31 Fe Ho N6 O12 Zn
• Calculated formula: C32 H31 Fe Ho N6 O12 Zn
• SMILES: [Ho]123456([O]7[Zn]89([O]2c2c(cccc2[O]4C)C=[N]8N=C(C)[c]24[Fe]8%10%11%12%13%14%15([cH]%16[cH]8[c]%10(C(=N[N]9=Cc8c7c([O]3C)ccc8)C)[cH]%13[cH]%15%16)[cH]2[cH]%14[cH]%11[cH]4%12)[O]=C(O6)C)(ON(=[O]5)=O)ON(=[O]1)=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: 11.2702 ± 0.0009 Å
• b: 11.8757 ± 0.001 Å
• c: 13.429 ± 0.0011 Å
• α: 72.48 ± 0.002°
• β: 86.528 ± 0.002°
• γ: 88.765 ± 0.002°
• Cell volume: 1710.8 ± 0.2 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: 0.0893
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No