Information card for entry 1516958

Structure parameters

• Formula: C42 H47 B Fe N8 S
• Calculated formula: C42 H47 B Fe N8 S
• SMILES: [Fe]1234([n]5c([nH]cc5C=[N]1CCC[N]2(C)CCC[N]3=Cc1[n]4c([nH]c1)C)C)N=C=S.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Iron(II) complexes with a linear pentadentate ligand H2L1 = bis(N,N'-2-methylimidazol-4-yl-methylideneaminopropyl)methylamine and a monodentate ligand X (X = N3-, NCS-, NCSe-)
• Authors of publication: Keishiro Murakami; Aki Kitabayashi; Suguru Yamauchi; Koshiro Nishi; Takeshi Fujinami; Naohide Matsumoto; Seiichiro Iijima; Masaaki Kojima
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 400
• Pages of publication: 244 - 249
• a: 15.543 ± 0.007 Å
• b: 12.577 ± 0.005 Å
• c: 22.012 ± 0.009 Å
• α: 90°
• β: 108.803 ± 0.015°
• γ: 90°
• Cell volume: 4073 ± 3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• 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: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No