#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203764.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203764
loop_
_publ_author_name
'Dautel, Olivier J.'
'Wantz, Guillaume'
'Flot, David'
'Lere-Porte, Jean-Pierre'
'Moreau, Joël J. E.'
'Parneix, Jean-Paul'
'Serein-Spirau, Françoise'
'Vignau, Laurence'
_publ_section_title
;
 Confined photoactive substructures on a chiral scaffold: the design of
 an electroluminescent polyimide as material for PLED**
;
_journal_issue                   41
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4446
_journal_paper_doi               10.1039/b503284a
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'C54 H64 N2 O6'
_chemical_formula_weight         837.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.813(4)
_cell_angle_beta                 90.92(4)
_cell_angle_gamma                99.08(7)
_cell_formula_units_Z            1
_cell_length_a                   5.254(3)
_cell_length_b                   14.407(4)
_cell_length_c                   16.820(3)
_cell_measurement_reflns_used    7642
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.55
_cell_volume                     1154.7(8)
_computing_cell_refinement       XDS
_computing_data_collection       ProDC
_computing_data_reduction        XDS
_computing_publication_material  'enCIFer, WinGx'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.52
_diffrn_detector_type            marCCD
_diffrn_measured_fraction_theta_full 0.833
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'ESRF/EMBL microdiffractometer'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.7305
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9261
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         2.55
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-ID13 microfocus beamline'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1087P)²+0.8071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                4426
_reflns_number_total             4757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503284a.txt
_cod_data_source_block           do167_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1394(5) 0.69991(15) -0.01747(16) 0.0413(5) Uani 1 1 d . . .
H1A H 0.2981 0.6714 -0.0317 0.062 Uiso 1 1 calc R . .
H1B H 0.0291 0.6815 -0.0708 0.062 Uiso 1 1 calc R . .
H1C H 0.0466 0.6722 0.0208 0.062 Uiso 1 1 calc R . .
C2 C 0.2085(4) 0.81660(13) 0.02821(11) 0.0244(4) Uani 1 1 d . . .
H2A H 0.3068 0.8438 -0.0102 0.029 Uiso 1 1 calc R . .
H2B H 0.3222 0.8345 0.0814 0.029 Uiso 1 1 calc R . .
C3 C -0.0287(3) 0.86808(11) 0.05243(10) 0.0193(3) Uani 1 1 d . . .
H3A H -0.1352 0.8366 0.0866 0.023 Uiso 1 1 calc R . .
H3B H -0.1347 0.8553 -0.0012 0.023 Uiso 1 1 calc R . .
C4 C 0.0420(3) 0.98422(11) 0.10510(9) 0.0185(3) Uani 1 1 d . . .
H4A H 0.1597 0.9971 0.1563 0.022 Uiso 1 1 calc R . .
H4B H 0.1367 1.0162 0.0691 0.022 Uiso 1 1 calc R . .
C5 C -0.1935(3) 1.03528(11) 0.13571(10) 0.0190(3) Uani 1 1 d . . .
H5A H -0.2898 1.0022 0.1707 0.023 Uiso 1 1 calc R . .
H5B H -0.3096 1.0232 0.0844 0.023 Uiso 1 1 calc R . .
C6 C -0.1256(3) 1.15122(11) 0.18978(9) 0.0170(3) Uani 1 1 d . . .
H6A H -0.0038 1.1642 0.2400 0.020 Uiso 1 1 calc R . .
H6B H -0.0382 1.1853 0.1541 0.020 Uiso 1 1 calc R . .
C7 C -0.3670(3) 1.19736(11) 0.22234(9) 0.0168(3) Uani 1 1 d . . .
H7A H -0.4790 1.1904 0.1717 0.020 Uiso 1 1 calc R . .
H7B H -0.4648 1.1570 0.2516 0.020 Uiso 1 1 calc R . .
C8 C -0.3123(3) 1.30972(11) 0.28469(9) 0.0163(3) Uani 1 1 d . . .
H8A H -0.2307 1.3529 0.2552 0.020 Uiso 1 1 calc R . .
H8B H -0.4752 1.3328 0.3063 0.020 Uiso 1 1 calc R . .
C9 C -0.0777(3) 1.40960(11) 0.42487(9) 0.0151(3) Uani 1 1 d . . .
C10 C 0.1217(3) 1.41511(11) 0.48543(9) 0.0147(3) Uani 1 1 d . . .
C11 C 0.1967(3) 1.50601(11) 0.56067(9) 0.0160(3) Uani 1 1 d . . .
H11 H 0.3288 1.5095 0.6015 0.019 Uiso 1 1 calc R . .
C12 C 0.2452(3) 1.32833(11) 0.46878(9) 0.0155(3) Uani 1 1 d . . .
C13 C 0.3421(3) 1.25222(11) 0.45096(9) 0.0164(3) Uani 1 1 d . . .
C14 C 0.4373(3) 1.15804(11) 0.42818(9) 0.0148(3) Uani 1 1 d . . .
C15 C 0.2958(3) 1.06796(11) 0.36212(9) 0.0153(3) Uani 1 1 d . . .
H15 H 0.1452 1.0699 0.3312 0.018 Uiso 1 1 calc R . .
C16 C 0.6640(3) 1.15303(11) 0.47163(9) 0.0157(3) Uani 1 1 d . . .
H16 H 0.7600 1.2140 0.5144 0.019 Uiso 1 1 calc R . .
C17 C 0.7507(3) 1.05997(11) 0.45299(9) 0.0163(3) Uani 1 1 d . . .
H17 H 0.9021 1.0569 0.4828 0.020 Uiso 1 1 calc R . .
C18 C 0.6061(3) 0.97221(11) 0.38897(9) 0.0161(3) Uani 1 1 d . . .
C19 C 0.3855(3) 0.97734(11) 0.34450(9) 0.0161(3) Uani 1 1 d . . .
C20 C 0.2720(3) 0.87123(11) 0.28110(9) 0.0182(3) Uani 1 1 d . . .
C21 C 0.6363(3) 0.86182(11) 0.35650(10) 0.0186(3) Uani 1 1 d . . .
C22 C 0.3700(3) 0.69434(12) 0.24227(10) 0.0216(3) Uani 1 1 d . . .
H22 H 0.2119 0.6796 0.2024 0.026 Uiso 1 1 calc R . .
C23 C 0.3062(3) 0.63735(12) 0.30193(10) 0.0216(3) Uani 1 1 d . . .
H23A H 0.1549 0.6598 0.3335 0.026 Uiso 1 1 calc R . .
H23B H 0.4548 0.6543 0.3451 0.026 Uiso 1 1 calc R . .
C24 C 0.2462(4) 0.52071(13) 0.24906(12) 0.0281(4) Uani 1 1 d . . .
H24A H 0.2186 0.4853 0.2890 0.034 Uiso 1 1 calc R . .
H24B H 0.0847 0.5031 0.2112 0.034 Uiso 1 1 calc R . .
C25 C 0.4661(4) 0.48362(13) 0.19365(12) 0.0291(4) Uani 1 1 d . . .
H25A H 0.4184 0.4092 0.1586 0.035 Uiso 1 1 calc R . .
H25B H 0.6239 0.4954 0.2317 0.035 Uiso 1 1 calc R . .
C26 C 0.5223(4) 0.54084(12) 0.13290(11) 0.0271(4) Uani 1 1 d . . .
H26A H 0.6685 0.5173 0.0988 0.032 Uiso 1 1 calc R . .
H26B H 0.3686 0.5252 0.0921 0.032 Uiso 1 1 calc R . .
C27 C 0.5896(4) 0.65696(13) 0.18601(11) 0.0264(4) Uani 1 1 d . . .
H27A H 0.7515 0.6731 0.2234 0.032 Uiso 1 1 calc R . .
H27B H 0.6182 0.6929 0.1464 0.032 Uiso 1 1 calc R . .
N1 N 0.4302(3) 0.80670(10) 0.29257(9) 0.0207(3) Uani 1 1 d . . .
O1 O 0.8007(2) 0.82496(9) 0.38046(8) 0.0229(3) Uani 1 1 d . . .
O2 O 0.0829(2) 0.84442(9) 0.22938(7) 0.0247(3) Uani 1 1 d . . .
O3 O -0.1395(2) 1.31738(8) 0.35556(7) 0.0189(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 113.15(17) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 113.00(14) . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 113.44(14) . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 114.07(14) . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C7 C6 C5 111.85(14) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C6 114.86(14) . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
O3 C8 C7 106.83(13) . . ?
O3 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
O3 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O3 C9 C11 125.13(14) . 2_586 ?
O3 C9 C10 115.02(14) . . ?
C11 C9 C10 119.84(13) 2_586 . ?
C11 C10 C9 119.81(15) . . ?
C11 C10 C12 121.07(14) . . ?
C9 C10 C12 119.12(13) . . ?
C9 C11 C10 120.35(14) 2_586 . ?
C9 C11 H11 119.8 2_586 . ?
C10 C11 H11 119.8 . . ?
C13 C12 C10 176.81(16) . . ?
C12 C13 C14 175.71(15) . . ?
C16 C14 C15 119.90(14) . . ?
C16 C14 C13 121.18(14) . . ?
C15 C14 C13 118.90(14) . . ?
C19 C15 C14 117.55(14) . . ?
C19 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C17 C16 C14 121.53(14) . . ?
C17 C16 H16 119.2 . . ?
C14 C16 H16 119.2 . . ?
C18 C17 C16 117.55(15) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C17 C18 C19 121.03(15) . . ?
C17 C18 C21 131.21(15) . . ?
C19 C18 C21 107.72(14) . . ?
C15 C19 C18 122.42(14) . . ?
C15 C19 C20 129.11(15) . . ?
C18 C19 C20 108.44(14) . . ?
O2 C20 N1 125.78(14) . . ?
O2 C20 C19 128.30(16) . . ?
N1 C20 C19 105.92(14) . . ?
O1 C21 N1 125.72(15) . . ?
O1 C21 C18 128.15(16) . . ?
N1 C21 C18 106.12(15) . . ?
N1 C22 C27 110.97(14) . . ?
N1 C22 C23 111.11(13) . . ?
C27 C22 C23 112.16(15) . . ?
N1 C22 H22 107.4 . . ?
C27 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C22 C23 C24 110.63(13) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 111.49(15) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 110.74(15) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 110.29(14) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C22 C27 C26 110.42(15) . . ?
C22 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C22 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C20 N1 C21 111.78(13) . . ?
C20 N1 C22 120.99(15) . . ?
C21 N1 C22 127.22(15) . . ?
C9 O3 C8 118.58(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.531(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.531(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.538(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.534(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.539(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.535(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.526(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O3 1.4454(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O3 1.3713(17) . ?
C9 C11 1.394(2) 2_586 ?
C9 C10 1.421(2) . ?
C10 C11 1.417(2) . ?
C10 C12 1.433(2) . ?
C11 C9 1.394(2) 2_586 ?
C11 H11 0.9500 . ?
C12 C13 1.216(2) . ?
C13 C14 1.433(2) . ?
C14 C16 1.414(2) . ?
C14 C15 1.422(2) . ?
C15 C19 1.383(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(2) . ?
C18 C21 1.504(2) . ?
C19 C20 1.503(2) . ?
C20 O2 1.218(2) . ?
C20 N1 1.404(2) . ?
C21 O1 1.221(2) . ?
C21 N1 1.410(2) . ?
C22 N1 1.4846(19) . ?
C22 C27 1.534(3) . ?
C22 C23 1.535(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.542(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.527(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.548(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.538(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101405021
