Dual pH-responsive pseudopeptide: hydrogelation and self-assembly into single- and multi-walled nanotubes.
Blanco-Gómez, Arturo; Barravecchia, Liliana; Scarel, Erica; De Zorzi, Rita; Colomina-Alfaro, Laura; Bandiera, Antonella; Kralj, Slavko; Vila, Alejandro; Porrelli, Davide; Peinador, Carlos; García, Marcos D; Marchesan, Silvia; Nanoscale 18 (2026) 3365–3376; doi:10.1039/d5nr04076k

data_1576547
_publ_section_title
;
 Dual pH-responsive pseudopeptide: hydrogelation and self-assembly into
 single- and multi-walled nanotubes.
;
_journal_issue                   6
_journal_name_full               Nanoscale
_journal_page_first              3365
_journal_page_last               3376
_journal_paper_doi               10.1039/d5nr04076k
_journal_volume                  18
_journal_year                    2026
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C47 H45 N7 O5, 0.7(C1 H4 O1), 2(O H2)'
_chemical_formula_sum            'C47.36 H48.44 N7 O6.36'
_chemical_formula_weight         817.49
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2025-01-24T16:06:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-01-31 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.56(3)
_cell_angle_beta                 91.80(3)
_cell_angle_gamma                97.83(3)
_cell_formula_units_Z            2
_cell_length_a                   4.9700(10)
_cell_length_b                   16.570(3)
_cell_length_c                   26.380(5)
_cell_measurement_reflns_used    2964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.942
_cell_measurement_theta_min      0.762
_cell_measurement_wavelength     0.7
_cell_volume                     2148.5(7)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.088
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56489
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.942
_diffrn_reflns_theta_min         0.762
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             865
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol, water'
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         0.014
_refine_diff_density_min         -0.014
_refine_diff_density_rms         0.002
_refine_ls_abs_structure_details
;
 Flack x determined using 5843 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.8(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         17482
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1463
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.99
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                13175
_reflns_number_total             17482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr04076k2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2148.5(8)
_cod_database_code               1576547
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              44182
_shelx_fab_checksum              73326