Information card for entry 4121340

Structure parameters

• Formula: C26 H21 B F4 Fe N10 O3
• Calculated formula: C26 H21 B F4 Fe N10 O3
• SMILES: [Fe]123([n]4c([nH]c5c4cccc5)C[N]3(Cc3[n]1c1ccccc1[nH]3)Cc1[n]2c2c([nH]1)cccc2)(N=O)ON=O.N#CC.[B](F)(F)(F)[F-]
• Title of publication: Nitrite Activation to Nitric Oxide via One-fold Protonation of Iron(II)-O,O-nitrito Complex: Relevance to the Nitrite Reductase Activity of Deoxyhemoglobin and Deoxyhemerythrin
• Authors of publication: Chih-Chin Tsou; Wan-Lin Yang; Wen-Feng Liaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18758 - 18761
• a: 10.5608 ± 0.0002 Å
• b: 11.7145 ± 0.0002 Å
• c: 12.1361 ± 0.0002 Å
• α: 97.474 ± 0.001°
• β: 96.418 ± 0.001°
• γ: 102.415 ± 0.001°
• Cell volume: 1438.62 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No