Effect of imino nitroxyl and nitronyl nitroxyl groups on the photochromic reactivity of diarylethenes.
Tanifuji, Naoki; Matsuda, Kenji; Irie, Masahiro; Organic letters 7 (2005) 3777–3780; doi:10.1021/ol051463i

data_1506675
_publ_contact_author
;Dr. Kenji Matsuda

Department of Chemistry and Biochemistry,

Graduate School of Engineering,

Kyushu University, 6-10-1 Hakozaki,

Higashi-ku, Fukuoka 812-8581, Japan

;
_publ_section_title
;
 Effect of imino nitroxyl and nitronyl nitroxyl groups on the photochromic
 reactivity of diarylethenes.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              3777
_journal_page_last               3780
_journal_paper_doi               10.1021/ol051463i
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C30 H25 F6 N2 O2 S2'
_chemical_formula_weight         623.64
_chemical_melting_point          218.8(3)
_chemical_name_systematic
; 

-1-[6-(1-oxyl-3-oxide-4,4,5,5-tetramethylimidazolin-2-yl)
-2-methylbenzo[b]-thiophen-3-yl]-

2-(2-methylbenzo[b]-thiophen-3-yl)hexafluorocyclopentene  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.877(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.705(2)
_cell_length_b                   19.177(3)
_cell_length_c                   11.2498(18)
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      1.61
_cell_volume                     2731.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15109
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+5.8261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                4363
_reflns_number_total             5792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol051463isi20050623_032931.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '218.5-219.0' was changed to
'218.8(3)' - the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1506675