Information card for entry 2011399

Structure parameters

• Common name: rhodamine B
• Chemical name: 3,6-bis(diethylamino)-1',3'-dihydrospiro[xanthene-9,3'-isobenzofuran]-1'-one
• Formula: C28 H30 N2 O3
• Calculated formula: C28 H28.211 N2 O3
• Title of publication: A synchrotron-radiation study of the lactone form of rhodamine B at 120K
• Authors of publication: Kvick, Åke; Vaughan, Gavin B. M.; Wang, Xiqing; Sun, Yuan; Long, Yingcai
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1232 - 1233
• a: 16.224 ± 0.002 Å
• b: 15.523 ± 0.003 Å
• c: 19.061 ± 0.004 Å
• α: 90°
• β: 99.25 ± 0.01°
• γ: 90°
• Cell volume: 4738 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.496 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes