Information card for entry 4074281

Structure parameters

• Formula: C21 H38 B2 F8 Ir N2 O P
• Calculated formula: C21 H38 B2 F8 Ir N2 O P
• SMILES: [Ir]1234([P](C(C)C)(C(C)C)C(C)C)([N]#CC)([N]#CC)[c]5([cH]1[cH]2[cH]3[cH]45)CCOC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Iridium(I), Iridium(III), and Iridium(V) Complexes Containing the (2-Methoxyethyl)cyclopentadienyl Ligand†
• Authors of publication: Esteruelas, Miguel A.; Fernández-Alvarez, Francisco J.; López, Ana M.; Oñate, Enrique; Ruiz-Sánchez, Pilar
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 5131
• a: 15.259 ± 0.0009 Å
• b: 8.6367 ± 0.0005 Å
• c: 22.3225 ± 0.0013 Å
• α: 90°
• β: 108.006 ± 0.001°
• γ: 90°
• Cell volume: 2797.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0362
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No