Crystal Structure and Optical Properties of N-Pyrrole End-Capped Thiophene/Phenyl Co-Oligomer: Strong H-type Excitonic Coupling and Emission Self-Waveguiding
Tavazzi, Silvia; Miozzo, Luciano; Silvestri, Leonardo; Mora, Stefano; Spearman, Peter; Moret, Massimo; Rizzato, Silvia; Braga, Daniele; Diagne Diaw, Abdou Karim; Gningue-Sall, Diariatou; Aaron, Jean-Jacques; Yassar, Abderrahim; Crystal Growth & Design 10 (2010) 2342–; doi:10.1021/cg100113h

data_4501567
_publ_section_title
;
 Crystal Structure and Optical Properties of N-Pyrrole End-Capped
 Thiophene/Phenyl Co-Oligomer: Strong H-type Excitonic Coupling and
 Emission Self-Waveguiding
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2342
_journal_paper_doi               10.1021/cg100113h
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C28 H20 N2 S2'
_chemical_formula_sum            'C28 H20 N2 S2'
_chemical_formula_weight         448.58
_chemical_melting_point          >260&#x00B0;C
_chemical_name_common            pyrrole-phenyl-thiophene
_chemical_name_systematic
;
 1,1'-(bithiophen-5,5''-diyldibenzene-4,1-diyl)bis(1H-pyrrole)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.760(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7692(10)
_cell_length_b                   7.4252(12)
_cell_length_c                   24.716(4)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.47
_cell_volume                     1058.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 (version 1.08)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al 2002)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13585
_diffrn_reflns_theta_full        29.49
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9229
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat prismatic'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0525P)^2^+0.0173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                4257
_reflns_number_total             5407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100113h_si_001.cif
_cod_data_source_block           compound5
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4501567