Information card for entry 7227455

Structure parameters

• Formula: C15 H11 N3 Ru
• Calculated formula: C15 H11 N3 Ru
• SMILES: [Ru]123456789([cH]%10[cH]3[cH]5[cH]1[cH]2[cH]9%10)[cH]1[cH]4[cH]7[cH]8[cH]61.[C-](C#N)(C#N)C#N
• Title of publication: Effect of substituents and anions on the phase behavior of Ru(ii) sandwich complexes: exploring the boundaries between ionic liquids and ionic plastic crystals.
• Authors of publication: Tominaga, Takumi; Ueda, Takahiro; Mochida, Tomoyuki
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 4352 - 4359
• a: 7.2375 ± 0.0014 Å
• b: 17.759 ± 0.003 Å
• c: 20.303 ± 0.004 Å
• α: 90°
• β: 97.97 ± 0.002°
• γ: 90°
• Cell volume: 2584.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No