Information card for entry 1574647

Structure parameters

• Formula: C92 H68 In4 N12 O88 Ti12
• Calculated formula: C92 H68 In4 N12 O88 Ti12
• SMILES: [In]123456([O]7[Ti]89%10(Oc%11ccc(N(=O)=O)cc%11C7=[O]2)O[Ti]27%11%12Oc%13ccc(N(=O)=O)cc%13C%13=[O][In]%14%15([O]=C%16O[Ti]%17%18([O]7C)([O](C)[Ti]7%19(Oc%20c(C(=[O]%14)[O]%157)cc(N(=O)=O)cc%20)(O[Ti]7%14%15%20[O]%21[Ti]%22%23([O]([Ti]%24%25%21([O]%21C(=[O][In]%26%27%21([O]=C([O]%23%26)c%21cc(N(=O)=O)ccc%21O%22)([O]%15C(=[O]%27)c%15cc(N(=O)=O)ccc%15O%14)(O[In]%14%15%21%22([O]=C%23[O]%14[Ti]%14(Oc%26c%23cc(N(=O)=O)cc%26)(O8)([O]8[Ti]%23%26(Oc%27ccc(N(=O)=O)cc%27C(=[O]%22)[O]%21%23)([O]([Ti]%218([O]=C(O%15)c8c(O%21)ccc(N(=O)=O)c8)([O]%14C)O[Ti]8%14([O]([Ti]%15([O]3C(=[O]4)c3c(O%15)ccc(N(=O)=O)c3)(O%26)([O]98)O%19)C)(Oc3c(cc(N(=O)=O)cc3)C(=[O]5)[O]6%14)[O]%10C)C)O%20)O%25)[OH2])[OH2])c3c(O%24)ccc(N(=O)=O)c3)O%11)C)(O%17)[O]7C)[O]%12%18)Oc3c%16cc(N(=O)=O)cc3)([O]2%13)(O1)[OH2])[OH2]
• Title of publication: Ligand effect on In-Ti-oxo nanoclusters for nanolithography.
• Authors of publication: Wu, Jiao; Chen, Jiali; Wang, Liming; Ye, Yuting; Zhan, Xiaozhi; Song, Yihang; Li, Qiao-Hong; Yi, Xiaofeng; Zhang, Jian
• Journal of publication: Materials horizons
• Year of publication: 2025
• Journal volume: 12
• Journal issue: 16
• Pages of publication: 6283 - 6290
• a: 18.855 ± 0.0004 Å
• b: 16.9266 ± 0.0002 Å
• c: 31.0947 ± 0.0005 Å
• α: 90°
• β: 103.552 ± 0.002°
• γ: 90°
• Cell volume: 9647.6 ± 0.3 ų
• Cell temperature: 120 ± 0.3 K
• Ambient diffraction temperature: 120 ± 0.3 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: 0.0819
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No