Synthesis and photophysics of selective functionalized π-conjugated, blue light emitting, highly fluorescent C7-imidazo indolizine derivatives.
Sarkar, Rajib; Chaudhuri, Tandrima; Karmakar, Animesh; Mukhopadhyay, Chhanda; Organic & biomolecular chemistry 13 (2015) 11674–11686; doi:10.1039/c5ob01646k

data_7154748
_publ_section_title
;
 Synthesis and photophysics of selective functionalized \p-conjugated,
 blue light emitting, highly fluorescent C7-imidazo indolizine
 derivatives.
;
_journal_issue                   48
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              11674
_journal_page_last               11686
_journal_paper_doi               10.1039/c5ob01646k
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C39 H35 N3 O6'
_chemical_formula_sum            'C39 H35 N3 O6'
_chemical_formula_weight         640.69
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-28 deposited with the CCDC.
2015-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.666(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.151(4)
_cell_length_b                   9.375(2)
_cell_length_c                   20.204(4)
_cell_measurement_temperature    296(2)
_cell_volume                     3421.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9256
_diffrn_reflns_theta_full        19.75
_diffrn_reflns_theta_max         19.75
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1348
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0666
_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^)+(0.1769P)^2^+2.0608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2365
_reflns_number_gt                2111
_reflns_number_total             3057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ob01646k2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7154748--7154749.cif.'
_cod_original_cell_volume        3421.1(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7154748