Twisting-Based Spectroscopic Measure of Solvent Polarity: The PT Scale
Wei-Jen Lo; Yi-Hui Chen; Kuangsen Sung; Journal of Organic Chemistry 78 (2013) 5925–5931; doi:10.1021/jo400586w

data_4028332
_publ_contact_author_address
No1_University_Road_Tainan_City_701_Taiwan_R.O.C.
_publ_contact_author_name        'Y.H. Chen'
_publ_contact_author_phone       +886-6-2757575
_publ_section_title
;
 Twisting-Based Spectroscopic Measure of Solvent Polarity: The PT Scale
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5925
_journal_page_last               5931
_journal_paper_doi               10.1021/jo400586w
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C14 H15 N3 O2'
_chemical_formula_sum            'C14 H15 N3 O2'
_chemical_formula_weight         257.29
_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
_cell_angle_alpha                106.430(3)
_cell_angle_beta                 91.316(4)
_cell_angle_gamma                103.592(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1373(14)
_cell_length_b                   8.6700(17)
_cell_length_c                   11.027(2)
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.400
_cell_volume                     633.2(2)
_computing_cell_refinement       'Bruer SMART'
_computing_data_collection       'Bruer SMART'
_computing_data_reduction        'Bruer SMART'
_computing_molecular_graphics    'Bruer SHELXS'
_computing_publication_material  'Bruer SHELXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7297
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       chunk
_exptl_crystal_F_000             272.0
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                1755
_reflns_number_total             2884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo400586w_si_002.cif
_cod_data_source_block           o_AABDI
_cod_database_code               4028332