Information card for entry 7247627

Structure parameters

• Formula: C21 H18 Gd N9 O12
• Calculated formula: C21 H18 Gd N9 O12
• SMILES: [Gd]123([O]=n4cccc5c4[nH]cc5)([O]=n4cccc5c4[nH]cc5)([O]=n4cccc5c4[nH]cc5)(ON(=[O]1)=O)(ON(=[O]2)=O)ON(=[O]3)=O
• 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: 8.5744 ± 0.0003 Å
• b: 11.7399 ± 0.0004 Å
• c: 14.2153 ± 0.0005 Å
• α: 78.681 ± 0.001°
• β: 77.157 ± 0.001°
• γ: 70.824 ± 0.001°
• Cell volume: 1305.88 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0192
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.0384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No