Ambipolar pentacyclic diamides with interesting electrochemical and optoelectronic properties.
Marques, Carolina S.; Cruz, Hugo; Lawrence, Simon E.; Gago, Sandra; Prates Ramalho, João P; Morgado, Jorge; Branco, Luís C; Burke, Anthony J.; Chemical communications (Cambridge, England) 56 (2020) 14893–14896; doi:10.1039/d0cc04629a

data_7127455
_publ_section_title
;
 Ambipolar pentacyclic diamides with interesting electrochemical and
 optoelectronic properties.
;
_journal_issue                   94
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14893
_journal_page_last               14896
_journal_paper_doi               10.1039/d0cc04629a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C19 H14 N2 O3'
_chemical_formula_sum            'C19 H14 N2 O3'
_chemical_formula_weight         318.32
_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
_audit_update_record
;
2020-05-02 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                95.6420(10)
_cell_angle_beta                 97.6770(10)
_cell_angle_gamma                104.5520(10)
_cell_formula_units_Z            4
_cell_length_a                   7.5891(2)
_cell_length_b                   10.1094(3)
_cell_length_c                   20.3877(6)
_cell_measurement_reflns_used    128
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      38.2193
_cell_measurement_theta_min      8.4421
_cell_volume                     1486.17(7)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Incoatec Montel Multilayer Mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36229
_diffrn_reflns_theta_full        67.32
_diffrn_reflns_theta_max         67.32
_diffrn_reflns_theta_min         2.21
_diffrn_source                   'Incoatec Microfocus X-ray Source I\mS'
_diffrn_source_type              'sealed source'
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'fluorescent orange'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.3660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                4871
_reflns_number_total             5115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04629a2.cif
_cod_data_source_block           I
_cod_database_code               7127455
_shelx_res_checksum              28217
_shelx_hkl_checksum              61412