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_1573861
_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            'C18 H19 N O2'
_chemical_formula_weight         281.34
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_space_group_name_Hall           '-P 2yn'
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-30 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   16.3481(9)
_cell_length_c                   11.3549(6)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.78
_cell_volume                     1487.20(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39731
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.777
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             600
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0719P)^2^+0.5978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2199
_reflns_number_total             2597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr00163c2.cif
_cod_data_source_block           test1_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1573856--1573862.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1573861
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              73641
_shelx_hkl_checksum              65770