Pyridine-substituted nitronyl nitroxide biradicals: a triplet (S = 1) ground state lasting out N-methylation
Hayakawa, Kenichi; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji; Journal of Materials Chemistry 16 (2006) 4146–; doi:10.1039/b609760j

data_7203580
_publ_section_title
;
 Pyridine-substituted nitronyl nitroxide biradicals: a triplet (S = 1)
 ground state lasting out N-methylation
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4146
_journal_paper_doi               10.1039/b609760j
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety         'C21 H30 F3 N5 O7 S '
_chemical_formula_sum            'C21 H30 F3 N5 O7 S'
_chemical_formula_weight         553.55
_chemical_name_common
;
3,5-bis(1-oxyl-3-oxide-4,4,5,5-tetramethyl-2-imidazolin-2-yl)
-1-methyl-pyridinium trifluoromethanesulfonate
;
_chemical_name_systematic
;
3,5-bis(1-oxyl-3-oxide-4,4,5,5-tetramethyl-2-imidazolin-2-yl)
-1-methyl-pyridinium trifluoromethanesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.049(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.627(4)
_cell_length_b                   19.833(6)
_cell_length_c                   11.460(4)
_cell_measurement_reflns_used    7221
_cell_measurement_temperature    143.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     2854.0(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22914
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1160.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4380
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
9552.3500 13274.4000 4178.2300
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                4380
_reflns_number_total             6168
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b609760j.txt
_cod_data_source_block           compound_2
_cod_original_cell_volume        2854.1(15)
_cod_original_formula_sum        'C21 H30 F3 N5 O7 S '
_cod_database_code               7203580