Information card for entry 7247623

Structure parameters

• Formula: C56 H50 Cl6 N16 O9 Yb2
• Calculated formula: C56 H50 Cl6 N16 O9 Yb2
• SMILES: [Yb](Cl)([O]=n1cccc2c1[nH]cc2)([O]=n1cccc2c1[nH]cc2)([O]=n1cccc2c1[nH]cc2)([O]=n1cccc2c1[nH]cc2)([O]=n1cccc2c1[nH]cc2)[OH2].[Yb](Cl)(Cl)(Cl)([O]=n1cccc2c1[nH]cc2)([O]=n1cccc2c1[nH]cc2)[O]=n1cccc2c1[nH]cc2.[Cl-].[Cl-]
• Title of publication: Supporting coordination through hydrogen bonding in lanthanide complexes of 7-azaindole-N-oxide
• Authors of publication: Wood, Oskar G.; Jones, Leanne; Hawes, Chris S.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 45
• Pages of publication: 6371 - 6378
• a: 13.2616 ± 0.0004 Å
• b: 16.7698 ± 0.0006 Å
• c: 16.9393 ± 0.0006 Å
• α: 118.495 ± 0.001°
• β: 93.043 ± 0.001°
• γ: 103.059 ± 0.001°
• Cell volume: 3167.76 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0832
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No