
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
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#
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# with the originator concerning the permitted uses of the information 
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data_NAPHTA04
_audit_creation_date             1977-02-08
_database_code_NBS               519285
_chemical_formula_moiety         'C10 H8'
_chemical_name_systematic        Naphthalene
_journal_coden_Cambridge         41
_journal_volume                  21
_journal_year                    1976
_journal_page_first              392
_journal_name_full               Kristallografiya(Russ.)(Crystallogr.Rep.)
loop_
_publ_author_name
V.I.Ponomarev
O.S.Filipenko
L.O.Atovmyan
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      123
_exptl_crystal_density_diffrn    1.237
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.047
_refine_ls_wR_factor_gt          0.047
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
_cell_length_a                   8.098(7)
_cell_length_b                   5.953(5)
_cell_length_c                   8.652(7)
_cell_angle_alpha                90
_cell_angle_beta                 124.400(5)
_cell_angle_gamma                90
_cell_volume                     344.147
_cell_formula_units_Z            2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.08232 0.01856 0.32836
C2 C 0.11295 0.16384 0.22289
C3 C 0.04799 0.10518 0.03714
C4 C 0.07656 0.25183 -0.07582
C5 C -0.01320 -0.19021 0.25460
H1 H 0.12420 0.05890 0.45540
H2 H 0.17870 0.30560 0.27110
H3 H 0.14180 0.39070 -0.02360
H4 H -0.03330 -0.29520 0.33130
C3B C -0.04799 -0.10518 -0.03714
C5B C 0.0132 0.19021 -0.2546
C4B C -0.07656 -0.25183 0.07582
C2B C -0.11295 -0.16384 -0.22289
C1B C -0.08232 -0.01856 -0.32836
H4B H 0.0333 0.2952 -0.3313
H3B H -0.1418 -0.3907 0.0236
H2B H -0.1787 -0.3056 -0.2711
H1B H -0.1242 -0.0589 -0.4554

#END

