Exploring the influence of steric hindrance and electronic nature of substituents in the supramolecular arrangements of 5-(substituted phenyl)-2-formylpyrroles
Figueira, Cláudia A.; Lopes, Patrícia S.; Gomes, Clara S. B.; Veiros, Luís F.; Gomes, Pedro T.; CrystEngComm 17 (2015) 6406–; doi:10.1039/C5CE00927H

data_7221573
_publ_section_title
;
 Exploring the influence of steric hindrance and electronic nature of
 substituents in the supramolecular arrangements of 5-(substituted
 phenyl)-2-formylpyrroles
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6406
_journal_paper_doi               10.1039/C5CE00927H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C13 H7 F6 N O'
_chemical_formula_sum            'C13 H7 F6 N O'
_chemical_formula_weight         307.20
_chemical_name_common
5-(3,5-bis(trifluoromethyl)phenyl)-2-formylpyrrole
_chemical_name_systematic
5-(3,5-bis(trifluoromethyl)phenyl)-1H-pyrrole-2-carbaldehyde
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-05-08 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_formula_units_Z            4
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  enCIFer
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_number            10048
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       Needle
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Diethyl ether'
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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^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1381
_reflns_number_total             2257
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7221571--7221577.cif.'
_cod_original_cell_volume        1188.1(3)
_cod_database_code               7221573
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.986
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_shelx_res_checksum              90870