Information card for entry 7006978

Structure parameters

• Formula: C45 H52 Cl4 Fe2 N6
• Calculated formula: C45 H52 Cl4 Fe2 N6
• SMILES: [Fe]12(Cl)(Cl)[N](c3c(cccc3C(C)C)C(C)C)=C(C)c3[n]1c(ccc3)c1[n]2c(ccc1)c1[n]2[Fe](Cl)(Cl)[N](=C(c2ccc1)C)c1c(cccc1C(C)C)C(C)C.N#CC
• 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: 17.05 ± 0.006 Å
• b: 18.307 ± 0.007 Å
• c: 15.606 ± 0.006 Å
• α: 90°
• β: 110.109 ± 0.006°
• γ: 90°
• Cell volume: 4574 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1592
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No