Neutral Pyrrole Nitrogen Atom as a π- and Mixed n,π-Donor in Hydrogen Bonding.
Pozharskii, Alexander F.; Ozeryanskii, Valery A.; Filatova, Ekaterina A.; Dyablo, Olga V.; Pogosova, Olga G.; Borodkin, Gennady S.; Filarowski, Aleksander; Steglenko, Dmitriy V.; The Journal of organic chemistry 84 (2019) 726–737; doi:10.1021/acs.joc.8b02562

data_4035961
_publ_section_title
;
 Neutral Pyrrole Nitrogen Atom as a \p- and Mixed n,\p-Donor in Hydrogen
 Bonding.
;
_journal_issue                   2
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              726
_journal_page_last               737
_journal_paper_doi               10.1021/acs.joc.8b02562
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C16 H16 N2'
_chemical_formula_sum            'C16 H16 N2'
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'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
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_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         26.038
_diffrn_reflns_theta_min         1.596
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-yellow
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_exptl_crystal_description       needle
_exptl_crystal_F_000             2016
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_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0523
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_original_sg_symbol_H-M      'I 41/a'
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