Diphenylamino-substituted tristyryl vs. triphenyl isocyanurates: improved conjugation has minimal impact on two-photon absorption
Triadon, Amédée; Ngo Ndimba, Alphonsine; Richy, Nicolas; Amar, Anissa; Boucekkine, Abdou; Roisnel, Thierry; Cifuentes, Marie P.; Humphrey, Mark G.; Blanchard-Desce, Mireille; Mongin, Olivier; Paul, Frédéric; New Journal of Chemistry 42 (2018) 11289–; doi:10.1039/C8NJ01904E

data_7057509
_publ_section_title
;
 Diphenylamino-substituted tristyryl vs. triphenyl isocyanurates: improved
 conjugation has minimal impact on two-photon absorption
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11289
_journal_paper_doi               10.1039/C8NJ01904E
_journal_volume                  42
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H18 Br3 N3 O3'
_chemical_formula_sum            'C27 H18 Br3 N3 O3'
_chemical_formula_weight         672.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-10-25 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.969(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.931(3)
_cell_length_b                   6.4376(9)
_cell_length_c                   21.314(3)
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_cell_measurement_temperature    150
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      3.16
_cell_measurement_wavelength     0.71073
_cell_volume                     2684.8(7)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32585
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         3.090
_exptl_absorpt_coefficient_mu    4.541
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       stick
_exptl_crystal_F_000             1320
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_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
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_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+43.8393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                4366
_reflns_number_total             6191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj01904e2.cif
_cod_data_source_block           NR100
_cod_depositor_comments          'Adding full bibliography for 7057509.cif.'
_cod_original_cell_volume        2684.8(6)
_cod_database_code               7057509
_shelx_res_checksum              67936
_shelx_fab_checksum              16333