#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100474.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_8100474
loop_
_publ_author_name
'Uytterhoeven, Koen'
'Van Meervelt, Luc'
'Smet, Mario'
'Dehaen, Wim'
_publ_section_title
;
Crystal structure of N-(3,5-benzenedicarboxy)-2,5-phenyl-3,4-(9,10-
dihydroanthracen-diyl)-pyrrole --- acetone --- hydrate (1:1:1), 
C₃₈H₂₅NO₄ · C₃H₆O · H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              485
_journal_page_last               487
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C38 H25 N O4, C3 H6 O, H2 O'
_chemical_formula_structural     '(C38 H25 NO4)( C3 H6 O) &#x00B7; H2 O'
_chemical_formula_sum            'C41 H33 N O6'
_chemical_formula_weight         635.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.29(2)
_cell_angle_beta                 105.16(2)
_cell_angle_gamma                94.24(2)
_cell_formula_units_Z            2
_cell_length_a                   9.610(3)
_cell_length_b                   12.877(3)
_cell_length_c                   15.138(4)
_cell_measurement_temperature    289(2)
_cell_volume                     1680.0(9)
_diffrn_ambient_temperature      289(2)
_exptl_crystal_density_diffrn    1.257
_cod_database_code               8100474
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.0014(3) 0.2683(3) 0.8363(2) 0.0413(8) Uani 1 2 i d . . .
C2 C -0.1165(4) 0.2193(3) 0.7472(3) 0.0400(10) Uani 1 2 i d . . .
C3 C -0.1208(4) 0.2943(3) 0.7000(3) 0.0429(10) Uani 1 2 i d . . .
C4 C -0.0113(4) 0.3896(3) 0.7605(3) 0.0399(10) Uani 1 2 i d . . .
C5 C 0.0624(4) 0.3739(3) 0.8441(3) 0.0422(10) Uani 1 2 i d . . .
C6 C -0.2072(4) 0.3024(3) 0.6039(3) 0.0434(10) Uani 1 2 i d . . .
H6 H -0.2812 0.2359 0.5612 0.052 Uiso 1 2 i calc R . .
C7 C -0.0926(5) 0.3291(4) 0.5566(3) 0.0475(11) Uani 1 2 i d . . .
C8 C 0.0124(5) 0.4238(4) 0.6181(3) 0.0466(11) Uani 1 2 i d . . .
C9 C -0.0091(4) 0.4802(3) 0.7175(3) 0.0420(10) Uani 1 2 i d . . .
H9 H 0.0651 0.5467 0.7599 0.050 Uiso 1 2 i calc R . .
C10 C -0.0899(6) 0.2714(4) 0.4628(3) 0.0633(13) Uani 1 2 i d . . .
H10 H -0.1624 0.2103 0.4211 0.076 Uiso 1 2 i calc R . .
C11 C 0.0240(7) 0.3062(5) 0.4311(4) 0.0770(16) Uani 1 2 i d . . .
H11 H 0.0280 0.2670 0.3683 0.092 Uiso 1 2 i calc R . .
C12 C 0.1286(6) 0.3968(5) 0.4919(4) 0.0757(16) Uani 1 2 i d . . .
H12 H 0.2042 0.4187 0.4705 0.091 Uiso 1 2 i calc R . .
C13 C 0.1237(5) 0.4567(4) 0.5851(3) 0.0568(12) Uani 1 2 i d . . .
H13 H 0.1950 0.5191 0.6258 0.068 Uiso 1 2 i calc R . .
C14 C -0.2712(4) 0.4097(3) 0.6339(3) 0.0404(10) Uani 1 2 i d . . .
C15 C -0.4156(5) 0.4208(4) 0.6066(3) 0.0564(12) Uani 1 2 i d . . .
H15 H -0.4867 0.3589 0.5647 0.068 Uiso 1 2 i calc R . .
C16 C -0.4554(5) 0.5251(5) 0.6419(4) 0.0692(14) Uani 1 2 i d . . .
H16 H -0.5531 0.5328 0.6228 0.083 Uiso 1 2 i calc R . .
C17 C -0.3517(6) 0.6157(4) 0.7040(4) 0.0638(13) Uani 1 2 i d . . .
H17 H -0.3792 0.6847 0.7283 0.077 Uiso 1 2 i calc R . .
C18 C -0.2058(5) 0.6061(4) 0.7314(3) 0.0523(12) Uani 1 2 i d . . .
H18 H -0.1355 0.6685 0.7735 0.063 Uiso 1 2 i calc R . .
C19 C -0.1645(4) 0.5042(3) 0.6963(3) 0.0398(10) Uani 1 2 i d . . .
C20 C -0.2028(4) 0.1072(3) 0.7143(3) 0.0411(10) Uani 1 2 i d . . .
C21 C -0.1435(5) 0.0157(4) 0.7236(3) 0.0524(12) Uani 1 2 i d . . .
H21 H -0.0437 0.0244 0.7542 0.063 Uiso 1 2 i calc R . .
C22 C -0.2291(6) -0.0884(4) 0.6884(4) 0.0683(14) Uani 1 2 i d . . .
H22 H -0.1869 -0.1488 0.6963 0.082 Uiso 1 2 i calc R . .
C23 C -0.3762(7) -0.1039(4) 0.6418(4) 0.0804(16) Uani 1 2 i d . . .
H23 H -0.4337 -0.1743 0.6182 0.096 Uiso 1 2 i calc R . .
C24 C -0.4378(6) -0.0151(4) 0.6303(4) 0.0820(17) Uani 1 2 i d . . .
H24 H -0.5372 -0.0252 0.5977 0.098 Uiso 1 2 i calc R . .
C25 C -0.3518(5) 0.0907(4) 0.6675(3) 0.0634(13) Uani 1 2 i d . . .
H25 H -0.3949 0.1512 0.6609 0.076 Uiso 1 2 i calc R . .
C26 C 0.1777(4) 0.4533(3) 0.9287(3) 0.0414(10) Uani 1 2 i d . . .
C27 C 0.2863(5) 0.5132(4) 0.9097(3) 0.0559(12) Uani 1 2 i d . . .
H27 H 0.2895 0.4953 0.8456 0.067 Uiso 1 2 i calc R . .
C28 C 0.3889(5) 0.5989(4) 0.9851(4) 0.0682(14) Uani 1 2 i d . . .
H28 H 0.4587 0.6395 0.9711 0.082 Uiso 1 2 i calc R . .
C29 C 0.3885(5) 0.6242(4) 1.0801(4) 0.0722(15) Uani 1 2 i d . . .
H29 H 0.4577 0.6821 1.1304 0.087 Uiso 1 2 i calc R . .
C30 C 0.2857(5) 0.5640(4) 1.1010(3) 0.0665(14) Uani 1 2 i d . . .
H30 H 0.2862 0.5805 1.1657 0.080 Uiso 1 2 i calc R . .
C31 C 0.1810(5) 0.4786(4) 1.0256(3) 0.0503(11) Uani 1 2 i d . . .
H31 H 0.1123 0.4378 1.0403 0.060 Uiso 1 2 i calc R . .
C32 C 0.0356(4) 0.2226(3) 0.9120(3) 0.0372(10) Uani 1 2 i d . . .
C33 C -0.0688(4) 0.2008(3) 0.9550(3) 0.0380(10) Uani 1 2 i d . . .
H33 H -0.1631 0.2146 0.9337 0.046 Uiso 1 2 i calc R . .
C34 C -0.0326(4) 0.1582(3) 1.0297(3) 0.0351(9) Uani 1 2 i d . . .
C35 C 0.1089(4) 0.1395(3) 1.0618(3) 0.0370(10) Uani 1 2 i d . . .
H35 H 0.1343 0.1129 1.1130 0.044 Uiso 1 2 i calc R . .
C36 C 0.2125(4) 0.1602(3) 1.0183(3) 0.0350(9) Uani 1 2 i d . . .
C37 C 0.1754(4) 0.2019(3) 0.9435(3) 0.0405(10) Uani 1 2 i d . . .
H37 H 0.2450 0.2160 0.9143 0.049 Uiso 1 2 i calc R . .
C38 C -0.1483(4) 0.1380(3) 1.0745(3) 0.0407(10) Uani 1 2 i d . . .
O39 O -0.1022(3) 0.1160(3) 1.1537(2) 0.0630(9) Uani 1 2 i d . . .
H39 H -0.1713 0.1059 1.1740 0.076 Uiso 1 2 i calc R . .
O40 O -0.2738(3) 0.1403(3) 1.0372(2) 0.0764(11) Uani 1 2 i d . . .
C41 C 0.3638(4) 0.1394(3) 1.0537(3) 0.0430(10) Uani 1 2 i d . . .
O42 O 0.4090(3) 0.1214(3) 1.1283(2) 0.0706(10) Uani 1 2 i d . . .
O43 O 0.4427(3) 0.1446(3) 0.9956(2) 0.0689(10) Uani 1 2 i d . . .
H43 H 0.5248 0.1327 1.0178 0.083 Uiso 1 2 i calc R . .
O44 O -0.3145(4) 0.0763(3) 1.2226(3) 0.0712(11) Uani 1 2 i d . . .
H44A H -0.413(6) 0.084(4) 1.185(3) 0.085 Uiso 1 2 i d . . .
H44B H -0.322(7) 0.018(5) 1.215(4) 0.085 Uiso 1 2 i d . . .
O45 O -0.3159(6) -0.1345(4) 1.2525(4) 0.1257(17) Uani 1 2 i d . . .
C46 C -0.2584(6) -0.1491(6) 1.3288(5) 0.0838(17) Uani 1 2 i d . . .
C47 C -0.3001(8) -0.2554(6) 1.3349(6) 0.141(3) Uani 1 2 i d . . .
H47A H -0.3456 -0.2450 1.3859 0.169 Uiso 1 2 i calc R . .
H47B H -0.2147 -0.2883 1.3497 0.169 Uiso 1 2 i calc R . .
H47C H -0.3679 -0.3039 1.2733 0.169 Uiso 1 2 i calc R . .
C48 C -0.1556(10) -0.0660(7) 1.4084(7) 0.193(5) Uani 1 2 i d . . .
H48A H -0.0596 -0.0845 1.4129 0.232 Uiso 1 2 i calc R . .
H48B H -0.1781 -0.0605 1.4677 0.232 Uiso 1 2 i calc R . .
H48C H -0.1581 0.0042 1.3993 0.232 Uiso 1 2 i calc R . .
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
N1 C5 1.404(5) . ?
N1 C2 1.413(5) . ?
N1 C32 1.431(5) . ?
C2 C3 1.374(5) . ?
C2 C20 1.467(5) . ?
C3 C4 1.419(5) . ?
C3 C6 1.517(5) . ?
C4 C5 1.366(5) . ?
C4 C9 1.513(5) . ?
C5 C26 1.463(5) . ?
C6 C14 1.534(6) . ?
C6 C7 1.538(6) . ?
C6 H6 0.9800 . ?
C7 C10 1.375(6) . ?
C7 C8 1.396(6) . ?
C8 C13 1.387(6) . ?
C8 C9 1.516(6) . ?
C9 C19 1.521(5) . ?
C9 H9 0.9800 . ?
C10 C11 1.405(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.361(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.373(6) . ?
C14 C19 1.404(5) . ?
C15 C16 1.395(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(6) . ?
C18 H18 0.9300 . ?
C20 C21 1.378(6) . ?
C20 C25 1.386(6) . ?
C21 C22 1.376(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.384(5) . ?
C26 C27 1.397(5) . ?
C27 C28 1.382(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.390(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.381(5) . ?
C32 C33 1.389(5) . ?
C33 C34 1.390(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(5) . ?
C34 C38 1.494(5) . ?
C35 C36 1.384(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(5) . ?
C36 C41 1.489(5) . ?
C37 H37 0.9300 . ?
C38 O40 1.199(4) . ?
C38 O39 1.296(4) . ?
O39 H39 0.8200 . ?
C41 O42 1.205(4) . ?
C41 O43 1.316(5) . ?
O43 H43 0.8200 . ?
O44 H44A 1.00(5) . ?
O44 H44B 0.71(5) . ?
O45 C46 1.225(6) . ?
C46 C48 1.393(9) . ?
C46 C47 1.437(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206135
