Information card for entry 7707056

Structure parameters

• Chemical name: Complex-1
• Formula: C172 H167 N6 Nd14 O80
• Calculated formula: C172 H167 N6 Nd14 O80
• SMILES: [Nd]1234567[O]=Cc8cccc9[O]%10[Nd]%11%12%13%14([O]1c89)([O]1[Nd]89%15%16%10([O](=Cc%10cccc([O]2%11)c1%10)[Nd]12%10%11([O]9c9cccc(C=[O]%12)c9[O]%138)([O]%16c8c(C=[O]%15)cccc8O1)[O]1[Nd]89%12%13([O]=Cc%15cccc(O2)c1%15)([O]%10=Cc1cccc2[O]%10[Nd]%15%16%17([O]8c12)([O]=Cc1cccc([O]%11%12)c1[O]9%15)([O]1[Nd]289%11%10([O]=Cc%10cccc%12[O]%15[Nd]%18%19%20%21([O]2c%10%12)([O]=Cc2cccc1c2[O]8%18)([O]=Cc1cccc2[O]8[Nd]%10%12%18%15([O]%19c12)([O]=Cc1cccc2[O]%15[Nd]%19%22%238([O]%10c12)([O](=Cc1cccc([O]%20%18)c1[O]%12%19)[Nd]128%10%15([O]%23c%12c(C=[O]%22)cccc%12O1)[O]1[Nd]%12%15%18%19([O]=Cc%20cccc(O2)c1%20)([O]8=Cc1cccc2[O]8[Nd]%20%22%23([O]%12c12)([O]=Cc1cccc([O]%10%18)c1[O]%15%20)([O]1[Nd]2%108([O]=Cc8cccc([O]%19%22)c18)([O]4c1c(C=[O]3)cccc1[O]%232)([O]=Cc1cccc([O]6%14)c1[O]5%10)[O]=C(O7)C)([O]=CN(C)C)[OH]C)([OH]C)[OH]C)([O]=CN(C)C)[OH]C)([O]=CN(C)C)[OH]C)[O]9=C([O]%21)C)[O]=Cc1cccc([O]%13%17)c1[O]%16%11)([O]=CN(C)C)[OH]C)([O]=CN(C)C)[OH]C)([OH]C)[OH]C)([O]=CN(C)C)[OH]C
• Title of publication: Construction of a high-nuclearity Nd(III) nanoring for the NIR luminescent detection of antibiotics.
• Authors of publication: Hao, Wenxin; Yang, Xiaoping; Ma, Yanan; Niu, Mengyu; Shi, Dongliang; Schipper, Desmond
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 17
• Pages of publication: 5865 - 5870
• a: 31.92 ± 0.004 Å
• b: 21.654 ± 0.003 Å
• c: 39.071 ± 0.005 Å
• α: 90°
• β: 90.011 ± 0.002°
• γ: 90°
• Cell volume: 27006 ± 6 ų
• Cell temperature: 190 ± 1 K
• Ambient diffraction temperature: 190 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.168
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No