Information card for entry 7716542

Structure parameters

• Formula: C119 H107 Fe N5 O10
• Calculated formula: C119 H107 Fe N5 O10
• 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: 12.7311 ± 0.0002 Å
• b: 23.0067 ± 0.0004 Å
• c: 15.9889 ± 0.0011 Å
• α: 90°
• β: 93.621 ± 0.007°
• γ: 90°
• Cell volume: 4673.8 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 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: 0.0442
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No