Synthesis of large polycyclic aromatic hydrocarbons from bis(biaryl)acetylenes: large planar PAHs with low π-sextets.
Chen, Tse-An; Liu, Rai-Shung; Organic letters 13 (2011) 4644–4647; doi:10.1021/ol201854g

data_1502414
_publ_section_title
;
 Synthesis of large polycyclic aromatic hydrocarbons from
 bis(biaryl)acetylenes: large planar PAHs with low \p-sextets.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4644
_journal_page_last               4647
_journal_paper_doi               10.1021/ol201854g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C51 H42 Cl2'
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker APEX2'
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_computing_structure_solution    'Shelxtl-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.41
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_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6692
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_exptl_crystal_colour            'Pale Yellow'
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_exptl_crystal_description       Lump
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+9.6511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                6135
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol201854g_si_002.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        7935.9(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1502414