Information card for entry 7247622

Structure parameters

• Formula: C7 H7.5 N2 O1.75
• Calculated formula: C7 H7.5 N2 O1.75
• SMILES: O=n1c2[nH]ccc2ccc1.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: 19.0792 ± 0.0008 Å
• b: 7.8359 ± 0.0004 Å
• c: 19.193 ± 0.0009 Å
• α: 90°
• β: 94.076 ± 0.001°
• γ: 90°
• Cell volume: 2862.1 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No