Thienopyrrole and Selenophenopyrrole Donor Fused with Benzotriazole Acceptor: Microwave Assisted Synthesis and Electrochemical Polymerization
Ghosh, Sirina; Bedi, Anjan; Zade, Sanjio S.; RSC Adv.  (2014) –; doi:10.1039/C4RA14850A

data_7219016
_publ_section_title
;
 Thienopyrrole and Selenophenopyrrole Donor Fused with Benzotriazole
 Acceptor: Microwave Assisted Synthesis and Electrochemical Polymerization
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA14850A
_journal_year                    2014
_chemical_formula_moiety         'C22 H23 N5 S2'
_chemical_formula_sum            'C22 H23 N5 S2'
_chemical_formula_weight         421.59
_chemical_name_systematic        methylthienopyrrole
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
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2014-08-27 deposited with the CCDC.
2014-12-04 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
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SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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  1 omega   57.00   95.00   1.0000   40.8500
omega____ theta____ kappa____ phi______ frames
    -       27.5074 -128.0000  153.0000 38

  2 omega  -48.00   50.00   1.0000   40.8500
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -38.0000  -60.0000 98

  3 omega  -22.00   63.00   1.0000   40.8500
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -57.0000   30.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            yellow
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_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane-DCM'
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_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.8365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4ra14850a2.cif
_cod_data_source_block           Methyle
_cod_original_cell_volume        2126.61(15)
_cod_database_code               7219016
_chemical_oxdiff_formula         C22H23N5S2
_reflns_odcompleteness_completeness 98.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32