Information card for entry 7120186

Structure parameters

• Chemical name: pCOOH-BI
• Formula: C26.82 H28.56 N4 O7.95
• Calculated formula: C26.826 H27.972 N4 O7.948
• Title of publication: A Metal-Organic Framework as a Flask: Photophysics of Confined Chromophores with a Benzylidene Imidazolinone Core
• Authors of publication: Dolgopolova, Ekaterina A.; Moore, Thomas; Ejegbavwo, Otega; Pellechia, Perry J.; Smith, Mark D.; Shustova, Natalia
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.2557 ± 0.0004 Å
• b: 12.9984 ± 0.0006 Å
• c: 14.6568 ± 0.0008 Å
• α: 106.072 ± 0.002°
• β: 97.728 ± 0.002°
• γ: 95.999 ± 0.002°
• Cell volume: 1301.56 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No