Information card for entry 4080100

Structure parameters

• Formula: C74 H102 N8 O6 P2 Ru2
• Calculated formula: C74 H102 N8 O6 P2 Ru2
• SMILES: C(#Cc1ccc(cc1)P(=O)(OC(C)(C)C)OC(C)(C)C)[Ru]1234[N](C)=C(c5ccccc5)N(C)[Ru]4(C#Cc4ccc(cc4)P(=O)(OC(C)(C)C)OC(C)(C)C)([N](C)=C(N2C)c2ccccc2)(N(C(=[N]1C)c1ccccc1)C)[N](C)=C(N3C)c1ccccc1.CCCCCC
• Title of publication: Diruthenium Alkynyl Compounds with Phosphonate Capping Groups
• Authors of publication: Cummings, Steven P.; Savchenko, Julia; Fanwick, Phillip E.; Kharlamova, Anastasia; Ren, Tong
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 4
• Pages of publication: 1129
• a: 35.0768 ± 0.0018 Å
• b: 13.4364 ± 0.0007 Å
• c: 19.0626 ± 0.0007 Å
• α: 90°
• β: 121.914 ± 0.003°
• γ: 90°
• Cell volume: 7626.3 ± 0.7 ų
• Cell temperature: 150 ± 0.02 K
• Ambient diffraction temperature: 150 ± 0.02 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No