Information card for entry 4322127

Structure parameters

• Formula: C42 H46 Fe2 N4 S4
• Calculated formula: C42 H46 Fe2 N4 S4
• SMILES: C1[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)C=NCCSCc2cc(CSCCN=1)c1cc2CSCCN=C[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)C=NCCSC1
• Title of publication: Bis-macrocyclic Ligands with Two Ferrocenyl End Groups, and Their Tetranuclear Dicopper(I) Compounds
• Authors of publication: Peter Comba; Jürgen Ensling; Philipp Gütlich; Andreas Kühner; Alexander Peters; Hans Pritzkow
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 3316 - 3320
• a: 9.525 ± 0.005 Å
• b: 9.071 ± 0.004 Å
• c: 22.841 ± 0.011 Å
• α: 90°
• β: 95.75 ± 0.04°
• γ: 90°
• Cell volume: 1963.6 ± 1.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No