Structure-activity relationship for the solid state emission of a new family of "push-pull"π-extended chromophores.
Nitti, Andrea; Villafiorita-Monteleone, Francesca; Pacini, Aurora; Botta, Chiara; Virgili, Tersilla; Forni, Alessandra; Cariati, Elena; Boiocchi, Massimo; Pasini, Dario; Faraday discussions 196 (2017) 143–161; doi:10.1039/c6fd00161k

data_1543731
_publ_section_title
;
 Structure-activity relationship for the solid state emission of a new
 family of &quot;push-pull&quot;\p-extended chromophores.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              143
_journal_page_last               161
_journal_paper_doi               10.1039/c6fd00161k
_journal_volume                  196
_journal_year                    2017
_chemical_formula_moiety         'C14 H13 N3'
_chemical_formula_sum            'C14 H13 N3'
_chemical_formula_weight         223.27
_chemical_name_systematic
;
1,1-Dicyano-2-(4-pyrrolidinephenyl)ethylene
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_audit_update_record
;
2016-06-27 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                89.7500(9)
_cell_angle_beta                 82.1630(9)
_cell_angle_gamma                72.2380(9)
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_cell_length_b                   13.0319(7)
_cell_length_c                   26.5818(15)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.179
_cell_measurement_theta_min      2.212
_cell_volume                     3546.9(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP III ( Burnett&Johnson, 1996)'
_computing_publication_material  'SHELXL-97,PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II CCD area detector'
_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  0.0386
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            58049
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.271
_diffrn_reflns_theta_min         0.774
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.746
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         15850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+2.9208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11640
_reflns_number_total             15850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6fd00161k2.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 1543731--1543732.cif.'
_cod_database_code               1543731
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16815
_solvent_exptl_crystal_recrystallization_method CH2Cl2/pentane