Information card for entry 2240436

Structure parameters

• Chemical name: Chlorido(2-{[2-(4-chlorophenyl)hydrazin-1-ylidene-κ<i>N</i>^1^](phenyl)methyl} pyridine-κ<i>N</i>)(η^5^-pentamethylcyclopentadienyl)iridium(III) tetraphenylborate
• Formula: C52 H49 B Cl2 Ir N3
• Calculated formula: C52 H49 B Cl2 Ir N3
• SMILES: c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccc(cc1)N[N]1=C(c2ccccc2)c2cccc[n]2[Ir]23451([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)Cl)Cl
• Title of publication: Crystal structure of chlorido(2-{[2-(4-chlorophenyl)hydrazin-1-ylidene-κ<i>N</i>^1^](phenyl)methyl}pyridine-κ<i>N</i>)(η^5^-pentamethylcyclopentadienyl)iridium(III) tetraphenylborate
• Authors of publication: Devika, Neelakandan; Raja, Nandhagopal; Ananthalakshmi, Subbiah; Therrien, Bruno
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: m65 - m66
• a: 8.9597 ± 0.0004 Å
• b: 12.5586 ± 0.0006 Å
• c: 20.0796 ± 0.0009 Å
• α: 98.228 ± 0.004°
• β: 95.86 ± 0.004°
• γ: 97.183 ± 0.004°
• Cell volume: 2201.95 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes