Information card for entry 4131423

Structure parameters

• Formula: C52 H69 N7 O Ru
• Calculated formula: C52 H69 N7 O Ru
• SMILES: [Ru]123([n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC)([N](=O)c1ccccc1)[n]1c[nH]c(c1)C.CCCCCC
• Title of publication: Carbon-Nitrogen and Nitrogen-Nitrogen Bond Formation from Nucleophilic Attack at Coordinated Nitrosyls in Fe and Ru Heme Models.
• Authors of publication: Abucayon, Erwin G.; Powell, Douglas R.; Richter-Addo, George B
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 28
• Pages of publication: 9495 - 9498
• a: 9.552 ± 0.003 Å
• b: 13.686 ± 0.005 Å
• c: 19.441 ± 0.007 Å
• α: 91.654 ± 0.006°
• β: 93.988 ± 0.006°
• γ: 109.163 ± 0.005°
• Cell volume: 2391.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No