Information card for entry 7017931

Structure parameters

• Chemical name: [my2-(1,4-bis(4-nitrosophenyl)piperazin-N,N)bis (dichlorido-(eta5-pentamethyl-cyclopentadienyl)-iridium(III))]'
• Formula: C42 H60 Cl4 Ir2 N6 O4
• Calculated formula: C42 H60 Cl4 Ir2 N6 O4
• SMILES: c1(ccc(cc1)[N](=O)[Ir]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(Cl)Cl)N1CCN(c2ccc(cc2)[N](=O)[Ir]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)(Cl)Cl)CC1.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: 1,4-Bis(4-nitrosophenyl)piperazine: novel bridging ligand in dinuclear complexes of rhodium(iii) and iridium(iii).
• Authors of publication: Wirth, Stefan; Barth, Florian; Lorenz, Ingo-Peter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 7
• Pages of publication: 2176 - 2186
• a: 17.4121 ± 0.0006 Å
• b: 8.7721 ± 0.0004 Å
• c: 16.3489 ± 0.0007 Å
• α: 90°
• β: 114.62 ± 0.002°
• γ: 90°
• Cell volume: 2270.13 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No