Information card for entry 7021842

Structure parameters

• Formula: C30 H30 Fe N4 O4
• Calculated formula: C30 H30 Fe N4 O4
• SMILES: [c]12(C(C)=NN=Cc3c(c(ccc3)OC)O)[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[c]12C(C)=NN=Cc1c(c(ccc1)OC)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: 12.396 ± 0.005 Å
• b: 18.625 ± 0.005 Å
• c: 12.487 ± 0.005 Å
• α: 90 ± 0.005°
• β: 117.298 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2561.9 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1397
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No