Rationally designed two-photon absorption compounds based on benzoxazole derivatives: structure–property relationships and bio-imaging applications
Ge, Xinping; Gan, Xiaoping; Yao, Shun; Wang, Kang; Zhu, Weiju; Yu, Jianhua; Wu, Jieying; Tian, Yupeng; Zhou, Hongping; Journal of Materials Chemistry B 4 (2016) 2785–; doi:10.1039/C6TB00201C

data_7236423
_publ_section_title
;
 Rationally designed two-photon absorption compounds based on benzoxazole
 derivatives: structure--property relationships and bio-imaging
 applications
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              2785
_journal_paper_doi               10.1039/C6TB00201C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C24 H16.5 N1.5 O'
_chemical_formula_weight         341.89
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-18 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.937(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.153(3)
_cell_length_b                   9.6897(14)
_cell_length_c                   17.251(3)
_cell_measurement_temperature    296(2)
_cell_volume                     3683.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12667
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9777
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3242
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0831P)^2^+1.1870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                2584
_reflns_number_total             3242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6tb00201c2.cif
_cod_data_source_block           a
_cod_original_cell_volume        3683.2(9)
_cod_original_formula_sum        'C24 H16.50 N1.50 O'
_cod_database_code               7236423