Information card for entry 7716541

Structure parameters

• Formula: C118.53 H118.37 Cl0.67 Fe N6 O9.04
• Calculated formula: C118.528 H118.366 Cl0.668 Fe N6 O9.044
• 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: 12.6436 ± 0.0004 Å
• b: 14.3552 ± 0.0004 Å
• c: 16.4422 ± 0.0005 Å
• α: 113.087 ± 0.0014°
• β: 111.548 ± 0.0012°
• γ: 91.5369 ± 0.0013°
• Cell volume: 2501.99 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No