Information card for entry 8105309

Structure parameters

• Formula: C21 H21 Br Cl N Ru
• Calculated formula: C21 H21 Br Cl N Ru
• SMILES: [Ru]123456(Cl)([n]7ccccc7c7c1cc(Br)cc7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C
• Title of publication: Crystal structure of (η6-1-methyl-4-isopropylbenzene)-[5-bromo-2-(2-pyridyl)phenyl-κ2 C,N]-chloro-ruthenium(II), C21H21BrClNRu
• Authors of publication: Xu, Chen; Lou, Xin-Hua
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 4
• Pages of publication: 857 - 859
• a: 8.2185 ± 0.0004 Å
• b: 10.1626 ± 0.0005 Å
• c: 11.9356 ± 0.0006 Å
• α: 100.399 ± 0.004°
• β: 90.005 ± 0.004°
• γ: 93.434 ± 0.004°
• Cell volume: 978.68 ± 0.08 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 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: 0.0486
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No