Information card for entry 4085450

Structure parameters

• Formula: C54 H55 B3 O14 U
• Calculated formula: C54 H55 B3 O14 U
• SMILES: [U]123456789([O]%10[B]%11(Oc%12ccccc%12O%11)[O]5c5c([O]4[B]4([O]3c3c([O]2[B]2([O]1c1c%10cccc1)Oc1ccccc1O2)cccc3)Oc1ccccc1O4)cccc5)([O]1CCCC1)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C.O1CCCC1
• Title of publication: Group 4 Lanthanide and Actinide Organometallic Inclusion Complexes
• Authors of publication: Das, Raj K.; Barnea, Eyal; Andrea, Tamer; Kapon, Moshe; Fridman, Natalia; Botoshansky, Mark; Eisen, Moris S.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 742
• a: 9.63 ± 0.0001 Å
• b: 20.984 ± 0.0003 Å
• c: 24.149 ± 0.0004 Å
• α: 90°
• β: 97.116 ± 0.0008°
• γ: 90°
• Cell volume: 4842.34 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No