Small molecules of chalcone derivatives with high two-photon absorption activities in the near-IR region
Jingyun Tan; Yujin Zhang; Meirong Zhang; Xiaohe Tian; Yiming Wang; Shengli Li; Chuankui Wang; Hongping Zhou; Jiaxiang Yang; Yupeng Tian; Jieying Wu; Journal of Materials Chemistry C 4 (2016) 3256–3267; doi:10.1039/C6TC00382F

data_7234668
_publ_section_title
;
 Small molecules of chalcone derivatives with high two-photon absorption
 activities in the near-IR region
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3256
_journal_page_last               3267
_journal_paper_doi               10.1039/C6TC00382F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C29 H27 N O3 S'
_chemical_formula_sum            'C29 H27 N O3 S'
_chemical_formula_weight         469.58
_chemical_melting_point          411
_chemical_name_systematic
; 
 (E)-3-(5-(bis(4-ethoxyphenyl)amino)thiophen-2-yl)-1-phenylprop-2-en-1-one 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.220(2)
_cell_angle_beta                 84.223(2)
_cell_angle_gamma                85.091(2)
_cell_formula_units_Z            2
_cell_length_a                   5.5078(9)
_cell_length_b                   13.846(2)
_cell_length_c                   16.264(3)
_cell_measurement_reflns_used    2407
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.52
_cell_volume                     1226.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8799
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_correction_T_min  0.9681
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                3107
_reflns_number_total             4278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-3256.cif
_cod_data_source_block           OC0
_cod_original_cell_volume        1226.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234668