Information card for entry 4310106

Structure parameters

• Formula: C48 H41 B Cl Fe N4 O2
• Calculated formula: C48 H41 B Cl Fe N4 O2
• SMILES: [Fe]1234(Oc5c(O1)ccc(Cl)c5)[N](Cc1[n]2cccc1)(Cc1[n]3cccc1)Cc1[n]4cccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Correlation of Spin States and Spin Delocalization with the Dioxygen Reactivity of Catecholatoiron(III) Complexes
• Authors of publication: Masakazu Higuchi; Yutaka Hitomi; Hisataka Minami; Tsunehiro Tanaka; Takuzo Funabiki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8810 - 8821
• a: 14.007 ± 0.002 Å
• b: 9.994 ± 0.002 Å
• c: 28.419 ± 0.004 Å
• α: 90°
• β: 97.396 ± 0.004°
• γ: 90°
• Cell volume: 3945.2 ± 1.1 ų
• Cell temperature: 243.2 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 significantly intense reflections: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No