Information card for entry 4117846

Structure parameters

• Formula: C15 H21 N3 O5
• Calculated formula: C15 H21 N3 O5
• SMILES: C1COC(=N1)c1cc(cc(C2=NCCO2)n1)OCCOCC.O
• Title of publication: A Water-Soluble Pybox Derivative and Its Highly Luminescent Lanthanide Ion Complexes
• Authors of publication: Ana de Bettencourt-Dias; Patrick S. Barber; Sebastian Bauer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6987 - 6994
• a: 6.0936 ± 0.0001 Å
• b: 20.5265 ± 0.0004 Å
• c: 12.0548 ± 0.0002 Å
• α: 90°
• β: 90.614 ± 0.001°
• γ: 90°
• Cell volume: 1507.73 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0587
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No