Information card for entry 4323617

Structure parameters

• Formula: C37 H46 Cl2 N6 O3 Ru
• Calculated formula: C37 H46 Cl2 N6 O3 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)ON=O.ClCCl
• Title of publication: Synthesis and Structural Characterization of Several Ruthenium Porphyrin Nitrosyl Complexes
• Authors of publication: Katrina M. Miranda; Xianhui Bu; Ivan Lorković; Peter C. Ford
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 4838 - 4848
• a: 10.7687 ± 0.0002 Å
• b: 21.032 ± 0.0002 Å
• c: 8.5936 ± 0.0002 Å
• α: 90°
• β: 102.683 ± 0.001°
• γ: 90°
• Cell volume: 1898.85 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.0981
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No