Information card for entry 2017812

Structure parameters

• Chemical name: (<i>P</i>)-chloridobis[(<i>S</i>)-(+)-5-(3,5-dioxa-4- phosphacyclohepta[2,1-<i>a</i>;3,4-<i>a</i>']dinaphthalen-4-yl)- dibenz[<i>b</i>,<i>f</i>]azepine]iridium(I)‒benzene‒pentane (1/1/1)
• Formula: C79 H62 Cl Ir N2 O4 P2
• Calculated formula: C79 H62 Cl Ir N2 O4 P2
• SMILES: [Ir]1234(Cl)([P]5(Oc6c(c7ccccc7cc6)c6c(O5)ccc5c6cccc5)N5c6ccccc6[CH]1=[CH]2c1ccccc51)[P]1(Oc2c(c5ccccc5cc2)c2c(O1)ccc1c2cccc1)N1c2ccccc2[CH]3=[CH]4c2ccccc12.c1ccccc1.CCCCC
• Title of publication: An optically pure P‒alkene-ligated Ir^I^ complex
• Authors of publication: Linden, Anthony; Dorta, Romano
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m290 - m293
• a: 22.2716 ± 0.0001 Å
• b: 12.6944 ± 0.0001 Å
• c: 23.6689 ± 0.0002 Å
• α: 90°
• β: 109.749 ± 0.0004°
• γ: 90°
• Cell volume: 6298.19 ± 0.08 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes