Information card for entry 7243858

Structure parameters

• Chemical name: cluster-1
• Formula: C97 H86 N10 Nd2 O32 Zn6
• Calculated formula: C97 H86 N10 Nd2 O32 Zn6
• SMILES: [Nd]123456(Oc7cccc8c7[O]1[Zn]179[N](=C8)c8ccc(OC)cc8[N]1=Cc1cccc([O]3[Zn]38[O]%10[Nd]%11%12%13%14%15([O]%16[Zn]%17%18([N](=Cc%19cccc%10c%16%19)c%10ccc(OC)cc%10[N]%17=Cc%10cccc%16[O]7[Zn]7([O]%18c%10%16)[O]%11c%10cccc%11c%10[O]%12[Zn]%10%12([N](=C%11)c%11cc(OC)ccc%11[N]%10=Cc%10cccc(O%14)c%10[O]%13%12)[O]3c3cccc%10c3[O]8[Zn]38([N](=C%10)c%10ccc(OC)cc%10[N]3=Cc3cccc([O]57)c3[O]48)[O]=C(O6)C)[O]=C(O%15)C)[OH]CC)c1[O]29)[O]=CN(C)C.N(C=O)(C)C.OC.O.O.O.O
• Title of publication: NIR luminescent detection of quercetin based on an octanuclear Zn(ii)–Nd(iii) salen nanocluster
• Authors of publication: Niu, Mengyu; Yang, Xiaoping; Ma, Yanan; Wang, Chengri; Schipper, Desmond
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 57
• Pages of publication: 35893 - 35897
• a: 20.327 ± 0.015 Å
• b: 23.139 ± 0.016 Å
• c: 25.376 ± 0.019 Å
• α: 90°
• β: 94.941 ± 0.013°
• γ: 90°
• Cell volume: 11891 ± 15 ų
• Cell temperature: 190 ± 1 K
• Ambient diffraction temperature: 190 ± 1 K
• Number of distinct elements: 6
• 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: 0.1499
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.1995
• Weighted residual factors for all reflections included in the refinement: 0.2449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No