Information card for entry 2011965

Structure parameters

• Common name: Rhodamine-123
• Chemical name: 9-[2-(methoxycarbonyl)phenyl]-3,6-diamio- xanthylium chloride trihydrate
• Formula: C21 H23 Cl N2 O6
• Calculated formula: C21 H21 Cl N2 O6
• Title of publication: Two rhodamine derivatives: 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium chloride monohydrate and 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]xanthylium chloride trihydrate
• Authors of publication: Adhikasavalu, D. N.; Mastropaolo, Donald; Camerman, Arthur; Camerman, Norman
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 657 - 659
• a: 13.5624 ± 0.0014 Å
• b: 21.468 ± 0.003 Å
• c: 15.427 ± 0.003 Å
• α: 90°
• β: 95.409 ± 0.012°
• γ: 90°
• Cell volume: 4471.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.2683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes