Correlation of π-Conjugated Oligomer Structure with Film Morphology and Organic Solar Cell Performance
Roland Fitzner; Elena Mena-Osteritz; Amaresh Mishra; Gisela Schulz; Egon Reinold; Matthias Weil; Christian Körner; Hannah Ziehlke; Chris Elschner; Karl Leo; Moritz Riede; Martin Pfeiffer; Christian Uhrich; Peter Bäuerle; Journal of the American Chemical Society 134 (2012) 11064–11067; doi:10.1021/ja302320c

data_4118215
_publ_contact_author_address
;
Institute of Organic Chemistry II and Advanced Materials
University of Ulm 
Albert-Einstein-Allee 11
89081 Ulm
Germany
;
_publ_contact_author_email       peter.baeuerle@uni-ulm.de
_publ_contact_author_fax         '+43 1 58801 17199'
_publ_contact_author_name
;       
Peter B\"auerle
;
_publ_contact_author_phone       '+43 1 58801 17122'
_publ_section_title
;
 Correlation of \p-Conjugated Oligomer Structure with Film Morphology and
 Organic Solar Cell Performance
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11064
_journal_page_last               11067
_journal_paper_doi               10.1021/ja302320c
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C30 H16 N4 S5'
_chemical_formula_sum            'C30 H16 N4 S5'
_chemical_formula_weight         592.77
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   '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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.956(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5670(12)
_cell_length_b                   15.9004(13)
_cell_length_c                   12.8460(10)
_cell_measurement_reflns_used    6000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.401
_cell_volume                     2737.4(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-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  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24684
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.9231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            'greenish black'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0498P)^2^+14.3844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                2281
_reflns_number_total             2983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302320c_si_001.cif
_cod_data_source_block           C30H16N4S5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4118215