Information card for entry 4113334

Structure parameters

• Formula: C75 H101 N9 O7 Ru3
• Calculated formula: C75 H99 N9 O7 Ru3
• SMILES: [Ru]1234567(Oc8[n]([Ru]9%10%11%12%13%14(Oc%15[n]([Ru]%16%17%18%19%20%21(Oc%22[n]2ccc(c%22O%16)CN2CCN(CC2)C)[c]2([cH]%17[cH]%18[c]%19([cH]%20[cH]%212)C(C)C)C)ccc(c%15O9)CN2CCN(CC2)C)[c]2([cH]%14[cH]%13[c]%12([cH]%11[cH]%102)C(C)C)C)ccc(c8O1)CN1CCN(CC1)C)[c]1([cH]7[cH]6[c]5([cH]4[cH]31)C(C)C)C.O.c1ccccc1.c1ccccc1
• 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: 15.289 ± 0.003 Å
• b: 15.347 ± 0.003 Å
• c: 16.3869 ± 0.0011 Å
• α: 103.747 ± 0.011°
• β: 97.591 ± 0.011°
• γ: 95.256 ± 0.016°
• Cell volume: 3671.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No