Information card for entry 1556966

Structure parameters

• Formula: C57 H65 Cl4 Mn N4 O6.5
• Calculated formula: C58 Cl4 Mn N4 O7
• SMILES: [Mn](Cl)(Cl)([Cl-])[Cl-].[o+]1c2cc(NCC)c(cc2c(c2cc(c(NCC)cc12)C)c1c(cccc1)C(=O)OCC)C.[o+]1c2cc(NCC)c(cc2c(c2cc(c(NCC)cc12)C)c1c(cccc1)C(=O)OCC)C.OCC
• Title of publication: Crystal Structures and Luminescence Spectra of Transition Metal Complexes of Rhodamine 6G: R2[CuCl4].3H2O and R2[MnCl4].(EtOH)0.5 [R = 9-(2-Ethoxycarbonyl)phenyl-3,6-bis(ethylamino)-2,7-dimethylxanthylium]
• Authors of publication: Liu, Cai-Ming; Xiong, Ren-Gen; You, Xiao-Zeng; Chen, Wei
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1998
• Journal volume: 52
• Pages of publication: 883 - 890
• a: 11.677 ± 0.002 Å
• b: 12.532 ± 0.001 Å
• c: 20.683 ± 0.001 Å
• α: 99.42 ± 0.03°
• β: 99.57 ± 0.01°
• γ: 96.46 ± 0.02°
• Cell volume: 2913.8 ± 0.7 ų
• Ambient diffraction temperature: 291 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1603
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No