Data mining with molecular design rules identifies new class of dyes for dye-sensitised solar cells.
Cole, Jacqueline M.; Low, Kian Sing; Ozoe, Hiroaki; Stathi, Panagiota; Kitamura, Chitoshi; Kurata, Hiroyuki; Rudolf, Petra; Kawase, Takeshi; Physical chemistry chemical physics : PCCP 16 (2014) 26684–26690; doi:10.1039/c4cp02645d

data_7216763
_publ_section_title
;
 Data mining with molecular design rules identifies new class of dyes for
 dye-sensitised solar cells.
;
_journal_issue                   48
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              26684
_journal_page_last               26690
_journal_paper_doi               10.1039/c4cp02645d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C33 H36 N2 O3'
_chemical_formula_sum            'C33 H36 N2 O3'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_measurement_temperature    223
_cell_measurement_theta_max      27.47
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_cell_volume                     2962.5(2)
_computing_cell_refinement       'Rapid Auto (Rigaku, 2006)'
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_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-Axis Rapid'
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0502
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_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1779P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.3128
_reflns_number_gt                3367
_reflns_number_total             6741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cp02645d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7216763.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7216763