Information card for entry 4067879

Structure parameters

• Formula: C23 H32 B Cr F6 N7 P S2
• Calculated formula: C23 H32 B Cr F6 N7 P S2
• SMILES: [Cr]123456([S]=c7n([B](n8c(=[S]1)n(cc8)C)n1[n]6ccc1)ccn7C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].C(#N)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: 12.4508 ± 0.0006 Å
• b: 8.9491 ± 0.0004 Å
• c: 27.4984 ± 0.0013 Å
• α: 90°
• β: 96.305 ± 0.001°
• γ: 90°
• Cell volume: 3045.4 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No