Remarkable rate acceleration of [4 + 2] cyclodimerization of an ethynylanthracene derivative on the product crystal surfaces.
Yuasa, Junpei; Ogawa, Takuya; Kawai, Tsuyoshi; Chemical communications (Cambridge, England) 46 (2010) 3693–3695; doi:10.1039/c002103b

data_7105592
_publ_section_title
;
 Remarkable rate acceleration of [4 + 2] cyclodimerization of an
 ethynylanthracene derivative on the product crystal surfaces.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3693
_journal_page_last               3695
_journal_paper_doi               10.1039/c002103b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C20 H14 N2 '
_chemical_formula_sum            'C20 H14 N2'
_chemical_formula_weight         282.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.5725(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   18.3911(6)
_cell_length_b                   7.4026(3)
_cell_length_c                   21.2295(8)
_cell_measurement_reflns_used    10625
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.1
_cell_volume                     2889.14(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      103.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22758
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5264
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.5594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                4765
_reflns_number_total             5264
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c002103b.txt
_cod_data_source_block           '_Im-An'
_cod_original_cell_volume        2889.15(18)
_cod_original_formula_sum        'C20 H14 N2 '
_cod_database_code               7105592