Information card for entry 7716544

Structure parameters

• Formula: C114 H89 Fe2 N11 O4
• Calculated formula: C114 H89 Fe2 N11 O4
• 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: 11.75223 ± 0.00016 Å
• b: 17.0546 ± 0.0002 Å
• c: 23.4214 ± 0.0002 Å
• α: 93.5688 ± 0.001°
• β: 100.622 ± 0.001°
• γ: 109.285 ± 0.0013°
• Cell volume: 4316.47 ± 0.1 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No