Synthesis and Photophysical Properties of Dihydroheptacenes: New Blue-Emitting Materials
Rajib Mondal; Bipin K. Shah; Douglas C. Neckers; Journal of Organic Chemistry 71 (2006) 4085–4091; doi:10.1021/jo0601314

data_4021697
_publ_contact_author
;
     Prof. Douglas C. Neckers
      Center for Photochemical Sciences
 Bowling Green State University
 132 Overman Hall
 Bowling Green, OH 43403
     USA
;
_publ_contact_author_email       neckers@photo.bgsu.edu
_publ_contact_author_fax         '419-372 0366'
_publ_contact_author_phone       '419- 372 2420'
_publ_section_title
;
 Synthesis and Photophysical Properties of Dihydroheptacenes:
 New Blue-Emitting Materials
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4085
_journal_page_last               4091
_journal_paper_doi               10.1021/jo0601314
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C54 H36, C H2 Cl2'
_chemical_formula_sum            'C55 H38 Cl2'
_chemical_formula_weight         769.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2006-02-08  Received for J. Org. Chem. manuscript jo06
            Loop with fractional atom coordinates corrected (JOC/pH)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.824(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2861(6)
_cell_length_b                   9.5825(3)
_cell_length_c                   23.9084(8)
_cell_measurement_reflns_used    9007
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      33.2
_cell_measurement_theta_min      2.2
_cell_volume                     3915.7(2)
_computing_cell_refinement       'SAINT V6.45A'
_computing_data_collection       'SMART V.5.630'
_computing_data_reduction        'SAINT V6.45A'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart6000'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35489
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.22
_diffrn_standards_interval_count n.a.
_diffrn_standards_interval_time  n.a.
_diffrn_standards_number         n.a.
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Sheldrick1996;Blessing,ActaC.1995,A51,33
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramidal
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         7698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0561P)^2^+4.5515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                6543
_reflns_number_total             7698
_reflns_threshold_expression     &gt;2sigma(I)
_cod_data_source_file            jo0601314si20060208_040839.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021697