Information card for entry 4302592

Structure parameters

• Common name: TpiPr2ZnBF4
• Formula: C27 H46 B2 F4 N6 Zn
• Calculated formula: C27 H46 B2 F4 N6 Zn
• SMILES: [Zn]123([F][B]([F]1)(F)F)[n]1n([BH](n4[n]2c(cc4C(C)C)C(C)C)n2[n]3c(cc2C(C)C)C(C)C)c(cc1C(C)C)C(C)C
• Title of publication: S-Nitrosothiol and Nitric Oxide Reactivity at Zinc Thiolates
• Authors of publication: Matthew S. Varonka; Timothy H. Warren
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 5605 - 5607
• a: 10.457 ± 0.003 Å
• b: 16.327 ± 0.005 Å
• c: 19.006 ± 0.006 Å
• α: 90°
• β: 101.221 ± 0.003°
• γ: 90°
• Cell volume: 3182.9 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No