Information card for entry 1574646

Structure parameters

• Formula: C92 H112 In4 O78 Ti12
• Calculated formula: C92 H112 In4 O78 Ti12
• SMILES: c1c2C3=[O][In]4567([OH2])([OH2])[O]3[Ti]389(Oc2ccc1)O[Ti]12%10%11[O]%12[Ti]%13%14%15([O]1C)[O](C)[Ti]1%16%12(Oc%12c(cccc%12)C%12=[O][In]%17%18([OH2])([O]=C(c%19ccccc%19O2)[O]%11%17)([O]%13C(c2ccccc2O%14)=[O]%18)([OH2])[O]%16%12)O[Ti]2%11%12%13[O]%14[Ti]%16%17%18(O[Ti]%19%20(O1)(Oc1c(cccc1)C(=[O]4)[O]7%20)[O]3[Ti]1(O%15)([O]%19C)([O]8C)Oc3c(C([O]51)=[O]6)cccc3)[O](C)[Ti]1%14([O]2C)(Oc2c(cccc2)C2[O]1[In]13([OH2])([OH2])([O]=2)([O]=C(c2ccccc2O%16)[O]3%18)[O]=C(c2ccccc2O%11)[O]1%13)O[Ti]1234[O]5[Ti]6([O]7C)(O%10)(O%12)Oc8c(cccc8)C8=[O][In]7%10([OH2])([OH2])([O]68)([O]1C(c1ccccc1O4)=[O]3)[O]=C1c3ccccc3O[Ti]5([O]2C)(O9)(O%17)[O]1%10.O.O.O.O.O.O.O.O.O.O.O.O
• 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: 19.6806 ± 0.0004 Å
• b: 19.6806 ± 0.0004 Å
• c: 15.9007 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6158.8 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1991
• Weighted residual factors for all reflections included in the refinement: 0.2157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No