Lasing Properties Activation by Constitutional Isomerism of an Electron-Accepting Group
Szukalski, Adam; Haupa, Karolina A.; Janczak, Jan; Przybył, Bartosz; Sznitko, Lech; Myśliwiec, Jarosław; The Journal of Physical Chemistry C 124 (2020) 13845–13857; doi:10.1021/acs.jpcc.0c01054

data_1558492
_publ_section_title
;
 Lasing Properties Activation by Constitutional Isomerism of an
 Electron-Accepting Group
;
_journal_issue                   25
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              13845
_journal_page_last               13857
_journal_paper_doi               10.1021/acs.jpcc.0c01054
_journal_volume                  124
_journal_year                    2020
_chemical_formula_moiety         'C19 H14 N4'
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_space_group_crystal_system      monoclinic
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90
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_cell_length_a                   27.9461(11)
_cell_length_b                   8.4289(3)
_cell_length_c                   13.7881(6)
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_computing_cell_refinement
;
CrysAlis Red 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
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CrysAlis CCD 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
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CrysAlis Red 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.943
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_diffrn_reflns_av_unetI/netI     0.0422
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21248
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.943
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_diffrn_reflns_theta_min         2.532
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;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-orange
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_exptl_crystal_size_mid          0.220
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2350
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1558491--1558492.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1558492
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.980
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_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              61265
_shelx_hkl_checksum              5073