Information card for entry 4350501

Structure parameters

• Formula: C12 H16 B Br N6 Ni S3
• Calculated formula: C12 H16 B Br N6 Ni S3
• 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: 9.7934 ± 0.0007 Å
• b: 13.1652 ± 0.0004 Å
• c: 14.8919 ± 0.0002 Å
• α: 90°
• β: 102.953 ± 0.0005°
• γ: 90°
• Cell volume: 1871.18 ± 0.15 ų
• Cell temperature: 273.2 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: 0.0281
• Weighted residual factors for all reflections included in the refinement: 0.0339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No