Synthesis and structure of 1,4,5,8-tetraethynylnaphthalene derivatives
Takashi Takeda; Yoshito Tobe; Chem.Commun. 48 (2012) 7841–; doi:10.1039/c2cc33740a

data_7108099
_publ_section_title
;
 Synthesis and structure of 1,4,5,8-tetraethynylnaphthalene derivatives
;
_journal_name_full               Chem.Commun.
_journal_page_first              7841
_journal_paper_doi               10.1039/c2cc33740a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C42 H24'
_chemical_formula_sum            'C42 H24'
_chemical_formula_weight         528.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                87.263(4)
_cell_angle_beta                 88.165(4)
_cell_angle_gamma                67.961(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3787(8)
_cell_length_b                   10.1906(11)
_cell_length_c                   15.9496(18)
_cell_measurement_temperature    113
_cell_volume                     1411.2(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14138
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             552.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0662P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                4376
_reflns_number_total             6422
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2cc33740a.txt
_cod_data_source_block           CRYSTALS_cif_
_cod_database_code               7108099