Information card for entry 4333759

Structure parameters

• Formula: C84 H80 B2 N18 O2 P4 Ru2
• Calculated formula: C84 H76 B2 N18 P4 Ru2
• SMILES: [BH]12n3ccc[n]3[Ru]3([n]4cccn14)([n]1cccn21)(N=C=Nc1ccc(/N=N/c2ccc(N=C=N[Ru]456([n]7cccn7[BH](n7ccc[n]47)n4ccc[n]54)[P](c4ccccc4)(c4ccccc4)CC[P]6(c4ccccc4)c4ccccc4)cc2)cc1)[P](c1ccccc1)(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1
• Title of publication: Phenylcyanamidoruthenium Scorpionate Complexes
• Authors of publication: Carmen Harb; Pavel Kravtsov; Mohommad Choudhuri; Eric R. Sirianni; Glenn P. A. Yap; A. B. P. Lever; Robert J. Crutchley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1621 - 1630
• a: 12.035 ± 0.003 Å
• b: 25.181 ± 0.006 Å
• c: 15.913 ± 0.004 Å
• α: 90°
• β: 109.513 ± 0.005°
• γ: 90°
• Cell volume: 4545.5 ± 1.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No