Syntheses of soluble, pi-stacking tetracene derivatives.
Chen, Zhihua; Müller, Peter; Swager, Timothy M.; Organic letters 8 (2006) 273–276; doi:10.1021/ol0526468

data_1505833
_publ_section_title
;
 Syntheses of soluble, pi-stacking tetracene derivatives.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              273
_journal_page_last               276
_journal_paper_doi               10.1021/ol0526468
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C30 H32 F4 O2'
_chemical_formula_weight         500.56
_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                79.330(12)
_cell_angle_beta                 82.968(12)
_cell_angle_gamma                79.947(12)
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_cell_length_a                   7.547(3)
_cell_length_b                   11.965(6)
_cell_length_c                   14.843(7)
_cell_measurement_reflns_used    1799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
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_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.099
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_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.25
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_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^)+(0.0964P)^2^+2.3619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2491
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_cod_data_source_file            ol0526468si20051031_123323.cif
_cod_data_source_block           05092lt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1291.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505833