Information card for entry 4115599

Structure parameters

• Formula: C42 H48 F N5 O Ru
• Calculated formula: C42 H48 F N5 O Ru
• SMILES: [Ru]123(n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC)(N=O)c1ccc(F)cc1
• Title of publication: Unexpected Nitrosyl-Group Bending in Six-Coordinate {M(NO)}6σ-Bonded Aryl(iron) and -(ruthenium) Porphyrins
• Authors of publication: George B. Richter-Addo; Ralph A. Wheeler; Christopher Adam Hixson; Li Chen; Masood A. Khan; Mary K. Ellison; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 6314 - 6326
• a: 10.6209 ± 0.0008 Å
• b: 10.9386 ± 0.0012 Å
• c: 15.9183 ± 0.0015 Å
• α: 95.705 ± 0.008°
• β: 97.009 ± 0.007°
• γ: 99.61 ± 0.007°
• Cell volume: 1796.2 ± 0.3 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 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: 0.0814
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.1313
• Weighted residual factors for significantly intense reflections: 0.0982
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No