Information card for entry 4302591

Structure parameters

• Common name: TpiPr2ZnNO2
• Formula: C27 H46 B N7 O2 Zn
• Calculated formula: C27 H46 B N7 O2 Zn
• SMILES: [Zn]123([n]4n([BH](n5[n]1c(cc5C(C)C)C(C)C)n1[n]3c(cc1C(C)C)C(C)C)c(cc4C(C)C)C(C)C)[O]=NO2
• 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: 9.8773 ± 0.0018 Å
• b: 16.359 ± 0.003 Å
• c: 19.315 ± 0.004 Å
• α: 90°
• β: 98.318 ± 0.003°
• γ: 90°
• Cell volume: 3088.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No