Information card for entry 4318333

Structure parameters

• Formula: C73 H48 Bi2 Cl6 O30 Ti3
• Calculated formula: C73 H48 Bi2 Cl6 O30 Ti3
• SMILES: [Bi]12345([O]6[Ti]789(Oc%10ccccc%10C(=[O]7)O[Ti]7%10%11([O]=C%12O[Ti]%13%14(Oc%15ccccc%15C([O]5%13)=[O]2)(Oc2ccccc2C(=[O][Bi]2([O]=C(O%11)c5c(O%10)cccc5)([O]=C(O2)c2c(O)cccc2)OC(=[O]8)c2c(O9)cccc2)O%14)Oc2ccccc2%12)Oc2ccccc2C(=[O]4)O7)Oc2ccccc2C6=[O]1)OC(=[O]3)c1c(O)cccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Heterobimetallic Bismuth-Transition Metal Salicylate Complexes as Molecular Precursors for Ferroelectric Materials. Synthesis and Structure of Bi2M2(sal)4(Hsal)4(OR)4 (M = Nb, Ta; R = CH2CH3, CH(CH3)2), Bi2Ti3(sal)8(Hsal)2, and Bi2Ti4(OiPr)(sal)10(Hsal) (sal = O2CC6H4-2-O; Hsal = O2CC6H4-2-OH)
• Authors of publication: John H. Thurston; Kenton H. Whitmire
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4194 - 4205
• a: 13.32 ± 0.003 Å
• b: 13.654 ± 0.003 Å
• c: 23.377 ± 0.005 Å
• α: 82.98 ± 0.03°
• β: 83.68 ± 0.03°
• γ: 66.35 ± 0.03°
• Cell volume: 3856.6 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No