Crystal structures of three <i>N</i>,<i>N</i>,<i>N</i>'-trisubstituted thioureas for reactivity-controlled nanocrystal synthesis
Dhaene, Evert; Van Driessche, Isabel; De Buysser, Klaartje; Van Hecke, Kristof; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022000147

data_2244012
_publ_section_title
;
 Crystal structures of three <i>N</i>,<i>N</i>,<i>N</i>'-trisubstituted
 thioureas for reactivity-controlled nanocrystal synthesis
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022000147
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C14 H14 N2 S'
_chemical_formula_moiety         'C14 H14 N2 S'
_chemical_formula_sum            'C14 H14 N2 S'
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_chemical_name_systematic
;
<i>N</i>-methyl-<i>N</i>,<i>N</i>'-Diphenylthiourea
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
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Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
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CrysAlisPro (Rigaku OD, 2019)
;
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CrysAlisPro (Rigaku OD, 2019)
;
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CrysAlisPro (Rigaku OD, 2019)
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<i>OLEX2</i> (Dolomanov et al., 2009)
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Mercury (Macrae <i>et al.</i>,  2020)
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<i>SHELXL2018/3</i> (Sheldrick, 2015b\)
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<i>SHELXT2018/2</i> (Sheldrick, 2015a\)
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_min         3.659
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_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear colourless'
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_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.125
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_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0963P)^2^+0.1879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                4298
_reflns_number_total             4818
_reflns_threshold_expression     'I > 2\s(I)'
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