Information card for entry 7040231

Structure parameters

• Formula: C47 H55 Br2 Fe N3
• Calculated formula: C47 H55 Br2 Fe N3
• SMILES: [Fe]12(Br)(Br)[N](c3cc(ccc3C(C)(C)C)C(C)(C)C)=C(c3ccccc3)c3[n]1c(ccc3)C(=[N]2c1cc(ccc1C(C)(C)C)C(C)(C)C)c1ccccc1
• Title of publication: Structural and electronic trends for five coordinate 1(st) row transition metal complexes: Mn(ii) to Zn(ii) captured in a bis(iminopyridine) framework.
• Authors of publication: Jurca, Titel; Ouanounou, Sarah; Shih, Wei-Chih; Ong, Tiow-Gan; Yap, Glenn P. A.; Korobkov, Ilia; Gorelsky, Serge; Richeson, Darrin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14327 - 14334
• a: 10.199 ± 0.0002 Å
• b: 17.8294 ± 0.0004 Å
• c: 23.3592 ± 0.0005 Å
• α: 90°
• β: 96.036 ± 0.001°
• γ: 90°
• Cell volume: 4224.14 ± 0.16 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No