Information card for entry 7104102

Structure parameters

• Formula: C100 H180 Ga20 O80
• Calculated formula: C100 H180 Ga20 O80
• SMILES: [Ga]12345[O]6[Ga]789([O]2CCC[O]3[Ga]23([O]1CCC6)([O]=C(O5)C)[O]1[Ga]56%10([O]([Ga]%11%12([O]6CCC[O]25)([O]=C(O%10)C)[O]2[Ga]56%10([O]([Ga]%13%14([O]6CCC[O]%115)(OC(=[O]%10)C)[O]5[Ga]6%10%11([O]([Ga]%15%16([O]%10CCC[O]%136)(OC(=[O]%11)C)[O]6[Ga]%10%11%13([O]([Ga]%17%18([O]%11CCC[O]%15%10)(OC(=[O]%13)C)[O]%10[Ga]%11%13%15([O]([Ga]%19%20([O]%13CCC[O]%17%11)([O]=C(O%15)C)[O]%11[Ga]%13%15%17([O]([Ga]%21%22([O]%15CCC[O]%19%13)([O]=C(O%17)C)[O]%13[Ga]%15%17%19([O]([Ga]%23%24([O]%17CCC[O]%21%15)([O]=C(O%19)C)[O]%15[Ga]%17%19%21([O]([Ga]%25%26([O]%19CCC[O]%23%17)([O]=C(O%21)C)[O]%17[Ga]%19([O]7CCC%17)([O]%25CCC[O]8%19)([O]=C(O%26)C)OC(=[O]9)C)CCC%15)[O]=C(O%24)C)CCC%13)[O]=C(O%22)C)CCC%11)[O]=C(O%20)C)CCC%10)OC(=[O]%18)C)CCC6)OC(=[O]%16)C)CCC5)OC(=[O]%14)C)CCC2)[O]=C(O%12)C)CCC1)OC(=[O]3)C)OC(=[O]4)C
• Title of publication: The largest single-strand molecular wheel: Ga(20) from a targeted, diolate-induced size modification of the Ga(10)'gallic wheel'.
• Authors of publication: Stamatatos, Theocharis C; Mukherjee, Shreya; Abboud, Khalil A; Christou, George
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 62 - 64
• a: 22.768 ± 0.005 Å
• b: 33.543 ± 0.007 Å
• c: 29.161 ± 0.007 Å
• α: 90°
• β: 97.201 ± 0.004°
• γ: 90°
• Cell volume: 22095 ± 9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.2367
• Residual factor for significantly intense reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.221
• Weighted residual factors for all reflections included in the refinement: 0.258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No