Facile Access to Extremely Efficient Energy-Transfer Pairs via an Unexpected Reaction of Squaraines with Ketones
Shuaijun Yang; Jingsong You; Jingbo Lan; Ge Gao; Journal of the American Chemical Society 134 (2012) 11868–11871; doi:10.1021/ja304082h

data_4118338
_publ_section_title
;
 Facile Access to Extremely Efficient Energy-Transfer Pairs via an
 Unexpected Reaction of Squaraines with Ketones
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11868
_journal_page_last               11871
_journal_paper_doi               10.1021/ja304082h
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C21 H28 N2 O2'
_chemical_formula_sum            'C21 H28 N2 O2'
_chemical_formula_weight         340.45
_chemical_name_systematic
;
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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  Olex2 1.1
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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;
  1 omega   -7.00   83.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611   77.0000 -180.0000 90

  2 omega   35.00   63.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611 -105.0000  -26.0000 28

  3 omega   -3.00   92.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611   38.0000  -30.0000 95

  4 omega   58.00   84.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611   38.0000    0.0000 26

  5 omega  -50.00   50.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611  -77.0000   60.0000 100

  6 omega  -53.00   36.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611  -38.0000 -180.0000 89
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_full        26.37
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_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87100
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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empirical absorption correction using spherical harmonics,
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;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.207
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_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.214
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_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         3816
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.1192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                2805
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja304082h_si_002.cif
_cod_data_source_block           110621_s3_ysj
_cod_original_cell_volume        936.91(8)
_cod_database_code               4118338
_chemical_oxdiff_formula         C20H25N3O3
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