#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:58:33 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202018 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101084.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_8101084
loop_
_publ_author_name
'Jevric, M.'
'Taylor, D. K.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of 1-[(E)-2-[4-(trifluoromethyl)phenyl]-1-ethenyl]-
naphthalene, C₁₉H₁₃F₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              545
_journal_page_last               546
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C19 H13 F3 '
_chemical_formula_structural     'C19 H13 F3 '
_chemical_formula_sum            'C19 H13 F3'
_chemical_formula_weight         298.31
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.983(5)
_cell_length_b                   26.740(6)
_cell_length_c                   7.120(3)
_cell_measurement_temperature    173
_cell_volume                     2852(2)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.389
_cod_original_formula_sum        'C19 H13 F3 '
_cod_database_code               8101084
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  +z'
'1/2+x,1/2-y,  -z'
'1/2-x,1/2+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
F1 F 0.6057(4) 0.31035(13) 1.5531(5) 0.1016(16) Uani 1 4 d . . .
F2 F 0.6861(3) 0.26814(15) 1.3731(7) 0.1081(17) Uani 1 4 d . . .
F3 F 0.5471(3) 0.25992(14) 1.3641(6) 0.0916(13) Uani 1 4 d . . .
F01 F 0.8848(4) 0.3030(2) 1.9601(8) 0.190(4) Uani 1 4 d . . .
F02 F 0.7548(3) 0.30185(18) 1.8994(8) 0.128(2) Uani 1 4 d . . .
F03 F 0.8380(5) 0.25730(14) 1.7593(7) 0.164(3) Uani 1 4 d . . .
C1 C 0.6443(3) 0.49153(17) 0.8171(7) 0.0372(11) Uani 1 4 d . . .
H1 H 0.6869 0.4978 0.9131 0.044(3) Uiso 1 4 calc R . .
C11 C 0.6356(3) 0.52871(18) 0.6669(7) 0.0367(11) Uani 1 4 d . . .
C2 C 0.5968(3) 0.44983(17) 0.8281(7) 0.0380(11) Uani 1 4 d . . .
H2 H 0.5545 0.4447 0.7307 0.044(3) Uiso 1 4 calc R . .
C12 C 0.6100(3) 0.51401(19) 0.4900(7) 0.0434(12) Uani 1 4 d . . .
H12 H 0.6026 0.4794 0.4647 0.044(3) Uiso 1 4 calc R . .
C13 C 0.5945(4) 0.5487(2) 0.3458(7) 0.0523(14) Uani 1 4 d . . .
H13 H 0.5776 0.5375 0.2243 0.044(3) Uiso 1 4 calc R . .
C14 C 0.6036(4) 0.5981(2) 0.3805(7) 0.0518(14) Uani 1 4 d . . .
H14 H 0.5915 0.6214 0.2829 0.044(3) Uiso 1 4 calc R . .
C14A C 0.6303(3) 0.61593(19) 0.5571(7) 0.0417(12) Uani 1 4 d . . .
C15 C 0.6401(4) 0.6675(2) 0.5962(9) 0.0542(15) Uani 1 4 d . . .
H15 H 0.6280 0.6911 0.5000 0.044(3) Uiso 1 4 calc R . .
C16 C 0.6663(4) 0.68390(19) 0.7664(9) 0.0537(15) Uani 1 4 d . . .
H16 H 0.6729 0.7188 0.7881 0.044(3) Uiso 1 4 calc R . .
C17 C 0.6836(3) 0.65023(19) 0.9102(9) 0.0483(13) Uani 1 4 d . . .
H17 H 0.7013 0.6623 1.0300 0.044(3) Uiso 1 4 calc R . .
C18 C 0.6753(3) 0.59989(17) 0.8810(7) 0.0407(12) Uani 1 4 d . . .
H18 H 0.6880 0.5773 0.9805 0.044(3) Uiso 1 4 calc R . .
C18A C 0.6481(3) 0.58106(18) 0.7039(7) 0.0357(11) Uani 1 4 d . . .
C01 C 0.8549(3) 0.50098(17) 1.2670(6) 0.0339(10) Uani 1 4 d . . .
H01 H 0.8142 0.5107 1.3627 0.044(3) Uiso 1 4 calc R . .
C011 C 0.8746(3) 0.53710(16) 1.1148(7) 0.0341(11) Uani 1 4 d . . .
C02 C 0.8913(3) 0.45573(16) 1.2766(7) 0.0364(10) Uani 1 4 d . . .
H02 H 0.9322 0.4472 1.1798 0.044(3) Uiso 1 4 calc R . .
C212 C 0.8964(3) 0.52036(18) 0.9372(7) 0.0422(12) Uani 1 4 d . . .
H012 H 0.8948 0.4855 0.9120 0.044(3) Uiso 1 4 calc R . .
C013 C 0.9206(3) 0.55316(19) 0.7936(7) 0.0474(13) Uani 1 4 d . . .
H013 H 0.9338 0.5405 0.6720 0.044(3) Uiso 1 4 calc R . .
C014 C 0.9254(3) 0.6030(2) 0.8272(7) 0.0458(12) Uani 1 4 d . . .
H014 H 0.9447 0.6249 0.7301 0.044(3) Uiso 1 4 calc R . .
C04A C 0.9020(3) 0.62300(17) 1.0051(7) 0.0400(12) Uani 1 4 d . . .
C015 C 0.9053(3) 0.67467(18) 1.0399(8) 0.0461(13) Uani 1 4 d . . .
H015 H 0.9245 0.6967 0.9432 0.044(3) Uiso 1 4 calc R . .
C016 C 0.8816(3) 0.69360(18) 1.2099(8) 0.0482(13) Uani 1 4 d . . .
H016 H 0.8843 0.7286 1.2313 0.044(3) Uiso 1 4 calc R . .
C017 C 0.8532(3) 0.66174(18) 1.3532(8) 0.0458(13) Uani 1 4 d . . .
H017 H 0.8355 0.6753 1.4707 0.044(3) Uiso 1 4 calc R . .
C018 C 0.8507(3) 0.61108(18) 1.3256(7) 0.0400(11) Uani 1 4 d . . .
H018 H 0.8321 0.5898 1.4250 0.044(3) Uiso 1 4 calc R . .
C08A C 0.8753(3) 0.59013(16) 1.1513(7) 0.0325(10) Uani 1 4 d . . .
C21 C 0.6014(3) 0.41074(15) 0.9709(6) 0.0327(10) Uani 1 4 d . . .
C22 C 0.6539(3) 0.41485(18) 1.1338(7) 0.0405(11) Uani 1 4 d . . .
H22 H 0.6885 0.4441 1.1534 0.044(3) Uiso 1 4 calc R . .
C23 C 0.6558(3) 0.37712(17) 1.2656(7) 0.0399(11) Uani 1 4 d . . .
H23 H 0.6907 0.3808 1.3761 0.044(3) Uiso 1 4 calc R . .
C24 C 0.6068(3) 0.33398(15) 1.2368(6) 0.0342(10) Uani 1 4 d . . .
C27 C 0.6117(4) 0.29371(18) 1.3780(8) 0.0467(13) Uani 1 4 d . . .
C25 C 0.5556(3) 0.32866(17) 1.0772(7) 0.0381(11) Uani 1 4 d . . .
H25 H 0.5226 0.2988 1.0567 0.044(3) Uiso 1 4 calc R . .
C26 C 0.5525(3) 0.36721(16) 0.9464(7) 0.0345(11) Uani 1 4 d . . .
H26 H 0.5161 0.3637 0.8379 0.044(3) Uiso 1 4 calc R . .
C021 C 0.8752(3) 0.41757(17) 1.4197(7) 0.0343(11) Uani 1 4 d . . .
C022 C 0.8285(3) 0.42695(17) 1.5859(7) 0.0397(12) Uani 1 4 d . . .
H022 H 0.8063 0.4596 1.6097 0.044(3) Uiso 1 4 calc R . .
C023 C 0.8142(3) 0.38971(17) 1.7152(7) 0.0398(11) Uani 1 4 d . . .
H023 H 0.7822 0.3968 1.8273 0.044(3) Uiso 1 4 calc R . .
C024 C 0.8468(3) 0.34122(17) 1.6828(7) 0.0376(11) Uani 1 4 d . . .
C027 C 0.8314(3) 0.30231(19) 1.8240(8) 0.0451(12) Uani 1 4 d . . .
C025 C 0.8948(3) 0.33121(18) 1.5202(7) 0.0423(12) Uani 1 4 d . . .
H025 H 0.9181 0.2987 1.4981 0.044(3) Uiso 1 4 calc R . .
C026 C 0.9084(3) 0.36920(16) 1.3902(8) 0.0394(11) Uani 1 4 d . . .
H026 H 0.9409 0.3622 1.2787 0.044(3) Uiso 1 4 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
F1 C27 1.327(6) . ?
F2 C27 1.308(6) . ?
F3 C27 1.328(6) . ?
F01 C027 1.256(7) . ?
F02 C027 1.268(6) . ?
F03 C027 1.293(6) . ?
C1 C2 1.325(6) . ?
C1 C11 1.465(6) . ?
C11 C12 1.374(7) . ?
C11 C18A 1.436(7) . ?
C2 C21 1.460(6) . ?
C12 C13 1.403(7) . ?
C13 C14 1.351(7) . ?
C14 C14A 1.403(8) . ?
C14A C18A 1.425(7) . ?
C14A C15 1.414(8) . ?
C15 C16 1.347(8) . ?
C16 C17 1.388(7) . ?
C17 C18 1.368(7) . ?
C18 C18A 1.418(7) . ?
C01 C02 1.329(6) . ?
C01 C011 1.481(6) . ?
C011 C212 1.381(7) . ?
C011 C08A 1.442(6) . ?
C02 C021 1.462(6) . ?
C212 C013 1.395(7) . ?
C013 C014 1.356(7) . ?
C014 C04A 1.419(7) . ?
C04A C015 1.405(7) . ?
C04A C08A 1.419(7) . ?
C015 C016 1.360(7) . ?
C016 C017 1.395(8) . ?
C017 C018 1.369(7) . ?
C018 C08A 1.411(7) . ?
C21 C26 1.386(6) . ?
C21 C22 1.405(7) . ?
C22 C23 1.378(7) . ?
C23 C24 1.382(6) . ?
C24 C25 1.379(6) . ?
C24 C27 1.475(7) . ?
C25 C26 1.390(6) . ?
C021 C026 1.401(6) . ?
C021 C022 1.397(7) . ?
C022 C023 1.373(7) . ?
C023 C024 1.405(6) . ?
C024 C025 1.389(6) . ?
C024 C027 1.465(7) . ?
C025 C026 1.389(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 28558547
