Information card for entry 1544241

Structure parameters

• Common name: eisrs03
• Formula: C21 H21 F6 N2 O P S
• Calculated formula: C21 H21 F6 N2 O P S
• SMILES: s1c(c2c3ccc(N(C)C)cc3[o+]c3cc(N(C)C)ccc23)ccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A comparative study of the photophysics of phenyl, thienyl, and chalcogen substituted rhodamine dyes.
• Authors of publication: Sabatini, Randy P.; Mark, Michael F.; Mark, Daniel J.; Kryman, Mark W.; Hill, Jacqueline E.; Brennessel, William W.; Detty, Michael R.; Eisenberg, Richard; McCamant, David W.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2016
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 1417 - 1432
• a: 15.031 ± 0.002 Å
• b: 21.396 ± 0.003 Å
• c: 7.4045 ± 0.0011 Å
• α: 90°
• β: 102.883 ± 0.003°
• γ: 90°
• Cell volume: 2321.4 ± 0.6 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 7
• 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: 0.0957
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No