Information card for entry 4064731

Structure parameters

• Formula: C52 H80 Cl2 N2 O2 Ru2
• Calculated formula: C52 H80 Cl2 N2 O2 Ru2
• SMILES: [c]12([cH]3[c]4([c]5([c]1([Ru]12345([NH]=Cc2ccccc2)[Cl][Ru]2345([c]6([cH]5[c]4([c]3([c]26C(C)(C)C)CC(C)(C)C)C(C)(C)C)OC)([NH]=Cc2ccccc2)[Cl]1)C(C)(C)C)CC(C)(C)C)C(C)(C)C)OC
• Title of publication: Beyond Click-Chemistry: Transformation of Azides with Cyclopentadienyl Ruthenium Complexes
• Authors of publication: Risse, Julie; Scopelliti, Rosario; Severin, Kay
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 3412
• a: 12.619 ± 0.002 Å
• b: 16.7307 ± 0.0016 Å
• c: 11.988 ± 0.002 Å
• α: 90°
• β: 101.203 ± 0.015°
• γ: 90°
• Cell volume: 2482.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No