Information card for entry 7710503

Structure parameters

• Formula: C18 H14 O4.08 Se
• Calculated formula: C18 H14 O4.081 Se
• Title of publication: Synthesis and Single Crystal X-ray Study of Phenylselenyl Embedded Coumarin-Based Sensors for Selective Detection of Superoxide
• Authors of publication: Malankar, Gauri S.; Shelar, Divyesh S.; Butcher, R. J.; Manjare, Sudesh T.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 7.6073 ± 0.0005 Å
• b: 9.4274 ± 0.0009 Å
• c: 12.157 ± 0.0011 Å
• α: 106.478 ± 0.003°
• β: 104.683 ± 0.002°
• γ: 103.015 ± 0.002°
• Cell volume: 766.15 ± 0.11 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: 0.0382
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No