Design, synthesis, structure, and photophysical features of highly emissive cinnamic derivatives
Paolino, Marco; Reale, Annalisa; Razzano, Vincenzo; Giorgi, Gianluca; Giuliani, Germano; Villafiorita-Monteleone, Francesca; Botta, Chiara; Coppola, Carmen; Sinicropi, Adalgisa; Cappelli, Andrea; New Journal of Chemistry 44 (2020) 13644–13653; doi:10.1039/D0NJ02429E

data_7059782
_publ_section_title
;
 Design, synthesis, structure, and photophysical features of highly
 emissive cinnamic derivatives
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13644
_journal_page_last               13653
_journal_paper_doi               10.1039/D0NJ02429E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C29 H25 N O2'
_chemical_formula_sum            'C29 H25 N O2'
_chemical_formula_weight         419.50
_chemical_name_systematic
;
Ethyl (E)-3-[4'-(diphenylamino)-[1,1'-biphenyl]-4-yl]acrylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                97.500(5)
_cell_angle_beta                 91.855(5)
_cell_angle_gamma                90.003(5)
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_cell_length_b                   10.6901(7)
_cell_length_c                   20.4388(14)
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_cell_volume                     2213.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
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_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27719
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.683
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.228
_diffrn_reflns_theta_min         1.921
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     1158
_refine_ls_number_reflns         27719
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0771
_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^)+(0.1259P)^2^+0.5981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2050
_reflns_Friedel_coverage         0.643
_reflns_Friedel_fraction_full    0.733
_reflns_Friedel_fraction_max     0.535
_reflns_number_gt                22952
_reflns_number_total             27719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02429e2.cif
_cod_data_source_block           VC1780
_cod_depositor_comments
;Adding full bibliography for 7059782--7059783.cif.

 Adding full bibliography for 7059782--7059783.cif.
;
_cod_database_code               7059782
_shelx_shelxl_version_number     2018/1
_oxdiff_exptl_absorpt_empirical_full_min 0.509
_oxdiff_exptl_absorpt_empirical_full_max 2.351
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              33761