Striking Correlation between the Unusual Trigonal Crystal Packing and the Ability to Self-Assemble into Nanofibers of 2,3-Di-n-alkyloxyanthracenes†
Olive, Alexandre G. L.; Raffy, Guillaume; Allouchi, Hassan; Léger, Jean-Michel; Del Guerzo, André; Desvergne, Jean-Pierre; Langmuir 25 (2009) 8606–8614; doi:10.1021/la804206n

data_1513261
_publ_section_title
;
 Striking Correlation between the Unusual Trigonal Crystal Packing and the
 Ability to Self-Assemble into Nanofibers of
 2,3-Di-n-alkyloxyanthracenes&#x2020;
;
_journal_issue                   15
_journal_name_full               Langmuir
_journal_page_first              8606
_journal_page_last               8614
_journal_paper_doi               10.1021/la804206n
_journal_volume                  25
_journal_year                    2009
_chemical_formula_sum            'C22 H26 O2'
_chemical_formula_weight         322.5
_chemical_name_common            2,3-dibutoxy-anthracene
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   14.6672(4)
_cell_length_b                   14.6672(4)
_cell_length_c                   46.706(2)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      4.3
_cell_volume                     8701.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'kappa CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            3242
_diffrn_reflns_theta_full        22.0
_diffrn_reflns_theta_max         22.0
_diffrn_reflns_theta_min         4.3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.068
_refine_diff_density_min         -0.052
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         1938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.121
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          -0.052
_refine_ls_shift/su_mean         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.6276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.097
_refine_ls_wR_factor_ref         0.166
_reflns_number_gt                1023
_reflns_number_total             2048
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            la804206nsup2.cif
_cod_data_source_block           A4-DBOA
_cod_original_cell_volume        8701.5(8)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1513261