Information card for entry 4350491

Structure parameters

• Formula: C12 H16 B Cl Mn N6 S3
• Calculated formula: C12 H16 B Cl Mn N6 S3
• SMILES: [Mn]12(Cl)[S]=C3N(C=CN3C)[BH](N3C(=[S]1)N(C=C3)C)N1C=CN(C)C1=[S]2
• 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: 10.087 ± 0.002 Å
• b: 10.001 ± 0.002 Å
• c: 19.205 ± 0.005 Å
• α: 90°
• β: 103.169 ± 0.003°
• γ: 90°
• Cell volume: 1886.5 ± 0.7 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 7
• 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: 0.0298
• Weighted residual factors for all reflections included in the refinement: 0.0435
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No