Programmed twisting of phenylene–ethynylene linkages from aromatic stacking interactions
Mullin, William J.; Pawle, Robert H.; Sharber, Seth A.; Müller, Peter; Thomas, Samuel W.; Journal of Materials Chemistry C 7 (2019) 1198–; doi:10.1039/C8TC05612A

data_7237555
_publ_section_title
;
 Programmed twisting of phenylene--ethynylene linkages from aromatic
 stacking interactions
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1198
_journal_paper_doi               10.1039/C8TC05612A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C38 H26 O4'
_chemical_formula_weight         546.59
_space_group_crystal_system      triclinic
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_space_group_name_H-M_alt        'P -1'
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_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-10-24 deposited with the CCDC.
2018-12-18 downloaded from the CCDC.
;
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_cell_volume                     2783.7(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_crystal_F_000             1144
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.7950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             11837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc05612a2.cif
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_cod_original_cell_volume        2783.8(4)
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