"Click-Fluors": Synthesis of a Family of π-Conjugated Fluorescent Back-to-Back Coupled 2,6-Bis(triazol-1-yl)pyridines and Their Self-Assembly Studies
Naisa Chandrasekhar; Rajadurai Chandrasekar; Journal of Organic Chemistry 75 (2010) 4852–4855; doi:10.1021/jo100598q

data_4025534
_publ_contact_author_address
;School of Chemistry
University of Hyderabad
Gachi Bowli, Hyderabad
500046, India
;
_publ_contact_author_email       rcsc@uohyd.ernet.in
_publ_contact_author_name        'R. Chandrasekar'
_publ_contact_author_phone       984815581
_publ_section_title
;
 "Click-Fluors": Synthesis of a Family of \p-Conjugated Fluorescent
 Back-to-Back Coupled 2,6-Bis(triazol-1-yl)pyridines and Their
 Self-Assembly Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4852
_journal_page_last               4855
_journal_paper_doi               10.1021/jo100598q
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C40 H48 N14'
_chemical_formula_sum            'C40 H48 N14'
_chemical_formula_weight         724.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.587(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.444(5)
_cell_length_b                   13.533(5)
_cell_length_c                   12.456(4)
_cell_measurement_reflns_used    1156
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.08
_cell_measurement_theta_min      2.27
_cell_volume                     2026.6(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23169
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_correction_T_min  0.9719
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.3022
_refine_ls_R_factor_gt           0.1254
_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^)+(0.1127P)^2^+0.7983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2486
_refine_ls_wR_factor_ref         0.3309
_reflns_number_gt                1645
_reflns_number_total             4869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100598q_si_001.cif
_cod_data_source_block           rc12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2026.7(12)
_cod_database_code               4025534