Information card for entry 7111063

Structure parameters

• Formula: C124 H116 Cl8 Fe4 N20 O13 S8
• Calculated formula: C124 H116 Cl8 Fe4 N20 O13 S8
• SMILES: c1(ccc2ccc3ccc4[n]5c3c2[n]1[Fe]125([N](=C4)c3c(SC)cccc3)[n]3c(/C=N/c4c(SC)cccc4)ccc4c3c3[n]1c(ccc3cc4)C=[N]2c1c(SC)cccc1)/C=N/c1ccccc1SC.N(C=O)(C)C.[O-]Cl(=O)(=O)=O.O=CN(C)C.Cl[Fe](Cl)(Cl)O[Fe](Cl)(Cl)Cl.c1(ccc2ccc3ccc4[n]5c3c2[n]1[Fe]125([N](=C4)c3c(SC)cccc3)[n]3c(ccc4ccc5ccc([n]1c5c34)C=[N]2c1c(SC)cccc1)/C=N/c1c(SC)cccc1)/C=N/c1c(SC)cccc1.N(C=O)(C)C.[O-]Cl(=O)(=O)=O.O=CN(C)C
• Title of publication: Synthesis and structural characterisation of Fe(ii) and Cu(i) complexes of a new tetrafunctional N-donor ligand with dodecahedral or tetrahedral binding domains
• Authors of publication: Ameerunisha, Sardar; Schneider, Jörg; Meyer, Thomas; Henkel, Gerald; Zacharias, Panthapally S.; Bill, Eckhard
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 21
• Pages of publication: 2155
• a: 11.76 ± 0.004 Å
• b: 21.356 ± 0.005 Å
• c: 25.69 ± 0.008 Å
• α: 90°
• β: 100.66 ± 0.02°
• γ: 90°
• Cell volume: 6341 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.0997
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No