Synthesis and Cross-Linking of a Benzoxazine-Containing Anthracene Moiety: Thermally Stable Photoluminescent Benzoxazine Resin
Goto, Masahide; Yajima, Tatsuo; Minami, Masaki; Sogawa, Hiromitsu; Sanda, Fumio; Macromolecules  (2020) –; doi:10.1021/acs.macromol.0c00910

data_1558660
_publ_section_title
;
 Synthesis and Cross-Linking of a Benzoxazine-Containing Anthracene
 Moiety: Thermally Stable Photoluminescent Benzoxazine Resin
;
_journal_name_full               Macromolecules
_journal_paper_doi               10.1021/acs.macromol.0c00910
_journal_year                    2020
_chemical_formula_moiety         'C46 H32 N2 O2'
_chemical_formula_sum            'C46 H32 N2 O2'
_chemical_formula_weight         644.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.041(7)
_cell_angle_beta                 90.517(6)
_cell_angle_gamma                102.779(7)
_cell_formula_units_Z            2
_cell_length_a                   9.8823(15)
_cell_length_b                   11.2269(15)
_cell_length_c                   15.424(2)
_cell_measurement_reflns_used    9571
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.89
_cell_volume                     1641.3(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.1690
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15828
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.891
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             676.00
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0277P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3208
_reflns_number_total             7450
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ma0c00910_si_002.cif
_cod_data_source_block           191120
_cod_database_code               1558660
_shelx_res_checksum              7584
_shelx_hkl_checksum              81764