Information card for entry 4129936

Structure parameters

• Formula: C41.5 H51 Cl F3 Fe N7 O4 S
• Calculated formula: C41.5 H51 Cl F3 Fe N7 O4 S
• Title of publication: Hydride Attack on a Coordinated Ferric Nitrosyl: Experimental and DFT Evidence for the Formation of a Heme Model-HNO Derivative.
• Authors of publication: Abucayon, Erwin G.; Khade, Rahul L.; Powell, Douglas R.; Zhang, Yong; Richter-Addo, George B
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 1
• Pages of publication: 104 - 107
• a: 8.851 ± 0.0009 Å
• b: 15.6741 ± 0.0016 Å
• c: 15.9474 ± 0.0016 Å
• α: 98.2007 ± 0.0015°
• β: 105.529 ± 0.0015°
• γ: 93.3465 ± 0.0016°
• Cell volume: 2099 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No