Thia-bridged triarylamine heterohelicene radical cations as redox-driven molecular switches
S. Menichetti; S. Cecchi; P. Procacci; M. Innocenti; L. Becucci; L. Franco; C. Viglianisi; Chem.Commun. 51 (2015) 11452–; doi:10.1039/C5cc04007H

data_7117424
_publ_section_title
;
 Thia-bridged triarylamine heterohelicene radical cations as redox-driven
 molecular switches
;
_journal_name_full               Chem.Commun.
_journal_page_first              11452
_journal_paper_doi               10.1039/C5cc04007H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C21 H17 N O3 S2'
_chemical_formula_sum            'C21 H17 N O3 S2'
_chemical_formula_weight         395.48
_chemical_name_systematic
;
2,3,4-trimethoxybenzo[5,6][1,4]thiazino[2,3,4-kl]phenothiazine
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_audit_creation_date
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'Thu May 24 12:04:54 2012'
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CrysAlisPro, Oxford Diffraction Ltd.,
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2013-03-27 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_measurement_reflns_used    3350
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      70.8280
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_cell_volume                     3635.9(4)
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
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_computing_molecular_graphics    Ortep3
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_computing_structure_solution    'SIR2004 J.Appl.Cryst.38,381-388'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.953
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1 omega -114.00 -73.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -46.5324 -125.0000 -90.0000 41

2 omega -11.00 68.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 46.5324 -77.0000 -150.0000 79

3 omega -140.00 -70.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -90.0000 -55.0000 120.0000 70

4 omega 29.00 67.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 97.3169 -45.0000 -60.0000 38

5 omega 30.00 56.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 97.3169 -45.0000 -90.0000 26

6 omega 81.00 157.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 97.3169 125.0000 -60.0000 76

7 omega 47.00 75.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 97.3169 -45.0000 -120.0000 28

8 omega -118.00 -48.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -46.5324 -77.0000 -60.0000 70

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_diffrn_measurement_device_type  'Xcalibur, Onyx'
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_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
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_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_T_max  0.9052
_exptl_absorpt_correction_T_min  0.7742
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Oxford Diffraction Ltd.,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            lightyellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
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_refine_diff_density_max         0.276
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_refine_ls_extinction_coef       0.00042(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+1.0404P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.0947
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_reflns_number_gt                2293
_reflns_number_total             3344
_reflns_threshold_expression     >2sigma(I)
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