Fluorophores Based on a Minimal Thienylthiazole Core: Towards Multifunctional Materials with Solid State Red Emissions, Solvatochromism and AIE Behaviour
Radhakrishnan, Rakesh; Kumaran, Sreejalekshmi Girija; RSC Adv.  (2016) –; doi:10.1039/C6RA00672H

data_7224710
_publ_section_title
;
 Fluorophores Based on a Minimal Thienylthiazole Core: Towards
 Multifunctional Materials with Solid State Red Emissions, Solvatochromism
 and AIE Behaviour
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA00672H
_journal_year                    2016
_chemical_absolute_configuration rm
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_chemical_formula_sum            'C15 H13 N3 O2 S2'
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_chemical_name_common            5-NTT1
_chemical_properties_physical    'Light-sensitive, Photo-sensitive'
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-09-15 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    296(2)
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_cell_volume                     1509.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0617
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_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.804
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.9466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
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_exptl_crystal_density_method    none
_exptl_crystal_description       rectangular
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_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.250
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+0.7850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                4577
_reflns_number_total             6413
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.948
_shelxl_version_number           2014-3
_shelx_res_checksum              93174