Tetrahedral Boron Chemistry for the Preparation of Highly Efficient "Cascatelle" Devices
Christine Goze; Gilles Ulrich; Raymond Ziessel; Journal of Organic Chemistry 72 (2007) 313–322; doi:10.1021/jo060984w

data_4022584
_publ_contact_author_address
' ECPM, 25 rue Becquerel 67087 STRASBOURG, FRANCE'
_publ_contact_author_email       ziessel@chimie.u-strasbg.fr
_publ_contact_author_fax         0390242689
_publ_contact_author_name        ' Raymond ziessel'
_publ_contact_author_phone       0390242689
_publ_section_title
;
 Tetrahedral Boron Chemistry for the Preparation of Highly
 Efficient "Cascatelle" Devices
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              313
_journal_page_last               322
_journal_paper_doi               10.1021/jo060984w
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C54 H43 B N2'
_chemical_formula_sum            'C54 H43 B N2'
_chemical_formula_weight         730.77
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2-04-04
_cell_angle_alpha                90
_cell_angle_beta                 108.753(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.0049(5)
_cell_length_b                   9.3906(1)
_cell_length_c                   28.4999(5)
_cell_measurement_reflns_used    12068
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      1.4
_cell_volume                     7857.4(2)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
    12068 reflections were collected using program Collect
   ("Collect" Data collection software, Nonius B.V., 1998)
   The conditions were as follow : crystal to detector distance =  36. mm.
   Scan angle =  1.2 deg 1 scans of  100 sec per frame.
   Data collection was divided into  2 set(s)
   with the following starting angles and number of frames :

   Set 1 Theta =    8.80 Omega =    0.00 Kappa =    0.00  151 frames
   Set 2 Theta =   -6.50 Kappa = -128.00 Phi   =    0.00   28 frames
   Friedel pairs were averaged. Internal R = 0.05
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            12068
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.470
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     514
_refine_ls_number_reflns         4934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.095
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.214
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                4934
_reflns_number_total             12068
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            jo060984wsi20060515_105142.cif
_cod_data_source_block           st1525
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4022584