Triisopropylsilylethynyl-functionalized dibenzo[def,mno]chrysene: a solution-processed small molecule for bulk heterojunction solar cells
Zhang, Lei; Walker, Bright; Liu, Feng; Colella, Nicholas S.; Mannsfeld, Stefan C. B.; Watkins, James J.; Nguyen, Thuc-Quyen; Briseno, Alejandro L.; Journal of Materials Chemistry 22 (2012) 4266–; doi:10.1039/c2jm14998b

data_7207505
_publ_section_title
;
 Triisopropylsilylethynyl-functionalized dibenzo[def,mno]chrysene: a
 solution-processed small molecule for bulk heterojunction solar cells
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4266
_journal_paper_doi               10.1039/c2jm14998b
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C44 H52 Si2'
_chemical_formula_sum            'C44 H52 Si2'
_chemical_formula_weight         637.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.906(6)
_cell_angle_beta                 79.711(5)
_cell_angle_gamma                84.143(5)
_cell_formula_units_Z            8
_cell_length_a                   13.8921(10)
_cell_length_b                   15.1742(12)
_cell_length_c                   35.456(3)
_cell_measurement_reflns_used    4684
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.40
_cell_measurement_theta_min      2.53
_cell_volume                     7315.6(10)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELX-97 (Sheldrick, 2008) and local procedures
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'graded multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1585
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25869
_diffrn_reflns_theta_full        69.06
_diffrn_reflns_theta_max         69.06
_diffrn_reflns_theta_min         1.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs in APEX2 (BrukerAXS, 2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1707
_refine_ls_number_reflns         25869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.1081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+18.8021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2499
_refine_ls_wR_factor_ref         0.2877
_reflns_number_gt                14127
_reflns_number_total             25869
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2jm14998b.txt
_cod_data_source_block           x11059t
_cod_database_code               7207505