Information card for entry 1512800

Structure parameters

• Formula: C67 H56 Cl N P4 Ru
• Calculated formula: C67 H56 Cl N P4 Ru
• SMILES: [Ru]12(Cl)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#Cc1ccc(cc1)C#Cc1cnccc1
• Title of publication: Heterobimetallic M(II)/Ru(II) (M = Ni, Zn) complexes containing coordination and organometallic sites: Synthesis, characterization, luminescence and NLO properties
• Authors of publication: S.S. Chavan; B.G. Bharate
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 598 - 604
• a: 17.2447 ± 0.0007 Å
• b: 18.3843 ± 0.0007 Å
• c: 19.594 ± 0.0011 Å
• α: 89.386 ± 0.004°
• β: 64.026 ± 0.005°
• γ: 85.321 ± 0.003°
• Cell volume: 5563.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.054
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No