A facile protection-deprotection route for obtaining indigo pigments as thin films and their applications in organic bulk heterojunctions
Eric Daniel Glowacki; Gundula Voss; Kadir Demirak; Marek Havlicek; Nevsal Sunger; Aysu Ceren Okur; Uwe Monkowius; Jacek Gasiorowski; Lucia Leonat; Niyazi Serdar Sariciftci; Chem.Commun. 49 (2013) 6063–; doi:10.1039/c3cc42889c

data_7109424
_publ_section_title
;
 A facile protection-deprotection route for obtaining indigo pigments as
 thin films and their applications in organic bulk heterojunctions
;
_journal_name_full               Chem.Commun.
_journal_page_first              6063
_journal_paper_doi               10.1039/c3cc42889c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C26 H24 Br2 N2 O6'
_chemical_formula_sum            'C26 H24 Br2 N2 O6'
_chemical_formula_weight         620.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.1-2'
_cell_angle_alpha                90
_cell_angle_beta                 111.215(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.248(7)
_cell_length_b                   10.379(5)
_cell_length_c                   14.366(6)
_cell_measurement_temperature    200.(2)
_cell_volume                     2536.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SMART X2S'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'sealed MicroFocus tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24402
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    3.241
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0508P)^2^+8.3674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                3068
_reflns_number_total             4535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42889c.txt
_cod_data_source_block           2
_cod_database_code               7109424