Non-conjugated alkyl chain engineering to tune condensed state photophysical and supramolecular assembly properties.
Meher, Niranjan; Khatun, Mst Nasima; Parui, Retwik; Iyer, Parameswar Krishnan; Nanoscale 17 (2025) 6685–6694; doi:10.1039/d5nr00163c

data_1573860
_publ_section_title
;
 Non-conjugated alkyl chain engineering to tune condensed state
 photophysical and supramolecular assembly properties.
;
_journal_issue                   11
_journal_name_full               Nanoscale
_journal_page_first              6685
_journal_page_last               6694
_journal_paper_doi               10.1039/d5nr00163c
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C15 H13 N O2'
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;
2024-07-30 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         26.496
_diffrn_reflns_theta_min         2.156
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       Needle
_exptl_crystal_F_000             504
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+0.3181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1638
_reflns_number_total             2505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr00163c2.cif
_cod_data_source_block           NC-3_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1573856--1573862.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573860
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              3104
_shelx_hkl_checksum              70359