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_7154749
_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         '(C35 H26 Br N3 O6), (O2), (O)'
_chemical_formula_sum            'C35 H31 Br N3 O6'
_chemical_formula_weight         669.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_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                90.883(4)
_cell_angle_beta                 105.896(4)
_cell_angle_gamma                100.876(3)
_cell_formula_units_Z            2
_cell_length_a                   8.685(3)
_cell_length_b                   14.214(4)
_cell_length_c                   14.720(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1711.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4847
_diffrn_reflns_theta_full        19.73
_diffrn_reflns_theta_max         19.73
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.247
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             690
_refine_diff_density_max         2.627
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.779
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         2955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.779
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1213
_refine_ls_shift/su_max          0.130
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3624
_refine_ls_wR_factor_ref         0.3775
_reflns_number_gt                2446
_reflns_number_total             2955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ob01646k2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7154748--7154749.cif.
;
_cod_original_cell_volume        1712.0(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7154749