<i>Bis</i>-(1-(2-aminoethyl)piperidino), (2-(2-aminoethyl)pyridino) and (1-(2-aminoethyl)pyrrolidino)-substituted dicyanoquinodimethanes: consequences of flexible ethylene spacers with heterocyclic moieties and amine functionalities
Raghavaiah, P.; Kuladeep, R.; Narayana Rao, D.; Jyothi Lakshmi, A.; Srujana, P.; Subbalakshmi, J.; Acta Crystallographica Section B 72 (2016) 709–715; doi:10.1107/S2052520616009537

data_2107962
_publ_section_title
;
 <i>Bis</i>-(1-(2-aminoethyl)piperidino), (2-(2-aminoethyl)pyridino) and
 (1-(2-aminoethyl)pyrrolidino)-substituted dicyanoquinodimethanes:
 consequences of flexible ethylene spacers with heterocyclic moieties and
 amine functionalities
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              709
_journal_page_last               715
_journal_paper_doi               10.1107/S2052520616009537
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C24 H34 N6'
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_chemical_name_systematic
;
 ?
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
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_exptl_absorpt_coefficient_mu    0.071
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.151
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_exptl_crystal_size_mid          0.340
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1078
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_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.0759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                2796
_reflns_number_total             4780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eb5046sup1.cif
_cod_data_source_block           AEPiDQ
_cod_depositor_comments
'Adding full bibliography for 2107962--2107964.cif.'
_cod_database_code               2107962
_cod_database_fobs_code          2107962
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              90445
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