Information card for entry 4113336

Structure parameters

• Formula: C60 H81 Ir3 N6 O9
• Calculated formula: C60 H81 Ir3 N6 O9
• SMILES: c12c3c(cc[n]1[Ir]14567(Oc8c(c(cc[n]8[Ir]89%10%11%12(Oc%13c(c(cc[n]%13[Ir]%13%14%15%16(O2)(O3)[c]2([c]%16([c]%15([c]%14([c]%132C)C)C)C)C)CN2CCOCC2)O8)[c]2([c]9([c]%10([c]%11([c]%122C)C)C)C)C)CN2CCOCC2)O1)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C)CN1CCOCC1
• Title of publication: pH-Triggered Assembly of Organometallic Receptors for Lithium Ions
• Authors of publication: Zacharias Grote; Rosario Scopelliti; Kay Severin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16959 - 16972
• a: 18.832 ± 0.004 Å
• b: 18.832 ± 0.004 Å
• c: 13.812 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4242 ± 2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No