Information card for entry 4350503

Structure parameters

• Formula: C49.5 H65 B Cl10 N6 Ni S3
• Calculated formula: C49.5 H64 B Cl10 N6 Ni S3
• SMILES: [Ni]12([S]=C3N([BH](N4C(N(C=C4)c4c(cccc4C(C)C)C(C)C)=[S]1)N1C(N(C=C1)c1c(cccc1C(C)C)C(C)C)=[S]2)C=CN3c1c(cccc1C(C)C)C(C)C)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 19.522 ± 0.0005 Å
• b: 19.522 ± 0.0005 Å
• c: 19.6676 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6491.3 ± 0.3 ų
• Cell temperature: 273.2 K
• Number of distinct elements: 7
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 4.312
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No