Information card for entry 4337858

Structure parameters

• Formula: C78 H104 Gd4 N8 O25
• Calculated formula: C78 H104 Gd4 N8 O25
• SMILES: [Gd]1234567[O]8([Gd]9%10%11%12%13([O]2([Gd]2%14%15%16%17([O]%183[Gd]3%198(Oc8c([N]%19=Cc%19[n]3c(C%18)ccc%19)cccc8)([O]%102Cc2[n]%16c(ccc2)C=[N]%17c2ccccc2O%14)([O]=C(O4)C(C)(C)C)OC(=[O]%15)C(C)(C)C)[O]=C(O%11)C(C)(C)C)Cc2[n]%12c(ccc2)C=[N]%13c2ccccc2O9)[O]=C(O5)C(C)(C)C)Cc2[n]6c(ccc2)C=[N]7c2ccccc2O1.O.O.OC.OC.OC.OC.OC.OC.O
• Title of publication: Hydroxide-Free Cubane-Shaped Tetranuclear [Ln4] Complexes.
• Authors of publication: Das, Sourav; Dey, Atanu; Biswas, Sourav; Colacio, Enrique; Chandrasekhar, Vadapalli
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3417
• a: 18.788 ± 0.005 Å
• b: 16.882 ± 0.005 Å
• c: 27.893 ± 0.005 Å
• α: 90 ± 0.005°
• β: 102.47 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 8638 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No