Information card for entry 7210424

Structure parameters

• Formula: C46 H30 N2 O5
• Calculated formula: C46 H30 N2 O5
• SMILES: O=C1OC2(c3c1cccc3)c1ccc(O)cc1Oc1cc(O)ccc21.n1c2ccccc2cc2ccccc12.n1c2ccccc2cc2ccccc12
• Title of publication: Advantages of mechanochemical cocrystallisation in the solid-state chemistry of pigments: colour-tuned fluorescein cocrystals
• Authors of publication: Bučar, Dejan-Krešimir; Filip, Stefan; Arhangelskis, Mihails; Lloyd, Gareth O.; Jones, William
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 32
• Pages of publication: 6289
• a: 8.6428 ± 0.0003 Å
• b: 19.627 ± 0.0007 Å
• c: 20.9268 ± 0.0009 Å
• α: 90°
• β: 98.748 ± 0.004°
• γ: 90°
• Cell volume: 3508.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No