Information card for entry 7012311

Structure parameters

• Formula: C24 H32 B2 N12 Ni S6
• Calculated formula: C24 H32 B2 N12 Ni S6
• SMILES: [BH]12N3C(=[S][Ni]45([S]=C6N1C=CN6C)([S]=C1N2C=CN1C)[S]=C1N([BH](N2C(=[S]4)N(C=C2)C)N2C(=[S]5)N(C=C2)C)C=CN1C)N(C=C3)C
• Title of publication: Structural and spectroscopic characterisation of bis-ligand complexes of iron(ii), nickel(ii) and nickel(iii) with the hydrotris(methimazolyl)borate anion: soft S6 donor sets generating a weak ligand field
• Authors of publication: Garner, Mark; Lewinski, Krzysztof; Pattek-Janczyk, Agnieszka; Reglinski, John; Sieklucka, Barbara; Spicer, Mark D.; Szaleniec, Maciej
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 6
• Pages of publication: 1181
• a: 10.169 ± 0.0003 Å
• b: 9.879 ± 0.0003 Å
• c: 16.898 ± 0.0006 Å
• α: 90°
• β: 98.218 ± 0.0012°
• γ: 90°
• Cell volume: 1680.13 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No