Information card for entry 7056602

Structure parameters

• Formula: C50 H56 Br0 Cl22 N4 O0 Ru2
• Calculated formula: C50 H56 Cl22 N4 Ru2
• SMILES: C1(N(C)C=CN1Cc1c2ccccc2c(CN2C(N(C)C=C2)=[Ru]23456([c]7(C(C)C)[cH]2[cH]3[c]4(C)[cH]5[cH]67)(Cl)Cl)c2ccccc12)=[Ru]12345([c]6([cH]1[cH]2[c]3(C)[cH]4[cH]56)C(C)C)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Aryl Appended Neutral and Cationic Half-sandwich Ruthenium(II)-NHC Complexes: Synthesis, Characterisation and Catalytic Applications
• Authors of publication: Ramaiah, Danaboyina; Viji, Mambattakkara; Tyagi, Nidhi; Naithani, Neeraj
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 21
• Pages of publication: 12736 - 12745
• a: 8.201 ± 0.006 Å
• b: 9.946 ± 0.007 Å
• c: 21.325 ± 0.015 Å
• α: 81.89 ± 0.03°
• β: 84.71 ± 0.02°
• γ: 87.42 ± 0.02°
• Cell volume: 1714 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No