Methoxy functionalisation: exerting synthetic control of the supramolecular and electronic structure of nitrogen-doped nanographenes
Lankani P. Wijesinghe; Buddhie S. Lankage; Gearoid M. O Maille; Sarath D. Perera; Deanne Nolan; Longsheng Wang; Sylvia M. Draper; Chem.Commun. 50 (2014) 10637–; doi:10.1039/C4cc03577A

data_7115572
_publ_section_title
;
 Methoxy functionalisation: exerting synthetic control of the
 supramolecular and electronic structure of nitrogen-doped nanographenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              10637
_journal_paper_doi               10.1039/C4cc03577A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C52 H54 N4 O6'
_chemical_formula_weight         830.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.14(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.586(12)
_cell_length_b                   11.951(11)
_cell_length_c                   31.96(3)
_cell_measurement_temperature    123(2)
_cell_volume                     5176(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1348
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            53620
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_correction_T_min  0.9889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing, Acta Cryst. 1995(A51) 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         9248
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0942P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.2082
_reflns_number_gt                3849
_reflns_number_total             9248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03577a2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7115572