Information card for entry 7716543

Structure parameters

• Formula: C51 H43 Fe N6 O
• Calculated formula: C51 H43 Fe N5 O2
• Title of publication: Vibrational properties of heme-nitrosoalkane complexes in comparison with those of their HNO analogs, and reactivity studies towards nitric oxide and Lewis acids.
• Authors of publication: Harland, Jill B.; LaLonde, Ashley B.; Thomas, Diamond J.; Castella, Daniel G.; Kampf, Jeff W.; Zeller, Matthias; Alp, E. Ercan; Hu, Michael Y.; Zhao, Jiyong; Lehnert, Nicolai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 33
• Pages of publication: 13906 - 13924
• a: 13.4128 ± 0.0009 Å
• b: 15.7751 ± 0.001 Å
• c: 18.9793 ± 0.0013 Å
• α: 90°
• β: 94.719 ± 0.007°
• γ: 90°
• Cell volume: 4002.2 ± 0.5 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85.15 K
• Number of distinct elements: 5
• 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: 0.0621
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No