Information card for entry 4350512

Structure parameters

• Formula: C23 H38 B Cl5 N6 Ni S3
• Calculated formula: C23 H37 B Cl5 N6 Ni S3
• SMILES: [Ni]123(Cl)[S]=C4N(C=CN4C(C)(C)C)[B]3(N3C(=[S]1)N(C=C3)C(C)(C)C)N1C(=[S]2)N(C=C1)C(C)(C)C.ClCCl.ClCCl
• 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: 13.9351 ± 0.0057 Å
• b: 15.718 ± 0.0062 Å
• c: 15.8006 ± 0.0065 Å
• α: 90°
• β: 107.145 ± 0.005°
• γ: 90°
• Cell volume: 3307 ± 2 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.83
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No