Information card for entry 7006974

Structure parameters

• Formula: C41 H51 Cl2 Fe N5 O3
• Calculated formula: C41 H45 Cl2 Fe N5 O3
• SMILES: [n]12c(/C=N/c3c(C(C)C)cccc3C(C)C)cccc1c1[n]3[Fe]2(Cl)([n]2c(/C=N/c4c(C(C)C)cccc4C(C)C)cccc2c3ccc1)Cl.O.O.O
• Title of publication: Mono- vs. bi-metallic assembly on a bulky bis(imino)terpyridine framework: a combined experimental and theoretical study.
• Authors of publication: Champouret, Yohan D. M.; Maréchal, Jean-Didier; Dadhiwala, Ishaq; Fawcett, John; Palmer, Donna; Singh, Kuldip; Solan, Gregory A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 19
• Pages of publication: 2350 - 2361
• a: 15.1102 ± 0.0009 Å
• b: 15.1102 ± 0.0009 Å
• c: 18.4635 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4215.6 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 94
• Hermann-Mauguin space group symbol: P 42 21 2
• Hall space group symbol: P 4n 2n
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No