Information card for entry 4067876

Structure parameters

• Formula: C21 H29 B Br Cr N6 S2
• Calculated formula: C21 H29 B Br Cr N6 S2
• SMILES: [Cr]12345(Br)([S]=c6n([BH](n7c(=[S]1)n(cc7)C)n1nccc1)ccn6C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Mixed-Sandwich Cp*Cr Complexes Containing Poly(methimazolyl)borates (Cp* = C5Me5): Syntheses and Structural and Electrochemical Studies
• Authors of publication: Kuan, Seah Ling; Leong, Weng Kee; Webster, Richard D.; Goh, Lai Yoong
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 273
• a: 16.9441 ± 0.0005 Å
• b: 10.8424 ± 0.0003 Å
• c: 27.3449 ± 0.0008 Å
• α: 90°
• β: 98.903 ± 0.001°
• γ: 90°
• Cell volume: 4963.1 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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 all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No