Information card for entry 4118915

Structure parameters

• Formula: C42 H18 B Cl Cu F20 N4
• Calculated formula: C42 H18 B Cl Cu F20 N4
• SMILES: [Cu]123(Cl)[n]4ccccc4C[N]1(Cc1cccc[n]21)Cc1cccc[n]31.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Heme/Copper Assembly Mediated Nitrite and Nitric Oxide Interconversion
• Authors of publication: Shabnam Hematian; Maxime A. Siegler; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 18912 - 18915
• a: 13.08228 ± 0.00015 Å
• b: 23.1771 ± 0.0003 Å
• c: 26.3615 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7993.05 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No