Information card for entry 4350505

Structure parameters

• Formula: C21 H34 B Fe I N6 S3
• Calculated formula: C21 H34 B Fe I N6 S3
• SMILES: [BH]12N3C=CN(C3=[S][Fe](I)([S]=C3N1C=CN3C(C)(C)C)[S]=C1N2C=CN1C(C)(C)C)C(C)(C)C
• Title of publication: Mono{hydrotris(mercaptoimidazolyl)borato} complexes of manganese(II), iron(II), cobalt(II), and nickel(II) halides.
• Authors of publication: Senda, Shunsuke; Ohki, Yasuhiro; Hirayama, Tomoko; Toda, Daisuke; Chen, Jing-Lin; Matsumoto, Tsuyoshi; Kawaguchi, Hiroyuki; Tatsumi, Kazuyuki
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9914 - 9925
• a: 13.486 ± 0.003 Å
• b: 13.486 ± 0.003 Å
• c: 66.791 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10520 ± 4 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.2939
• Goodness-of-fit parameter for all reflections included in the refinement: 2.381
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No