#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/05/8100577.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_8100577
loop_
_publ_author_name
'Ostendorf, Detlev'
'Haase, Detlev'
'Saak, Wolfgang'
'Weidenbruch, Manfred'
_publ_section_title
;
Crystal structure of 2-methyl-1-(1,3-pentadiynyl)-4-(1-propynyl)benzene, 
C₁₅H₁₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              99
_journal_page_last               100
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C15 H12'
_chemical_formula_sum            'C15 H12'
_chemical_formula_weight         192.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.530(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8624(5)
_cell_length_b                   12.1578(15)
_cell_length_c                   13.5279(9)
_cell_measurement_temperature    193(2)
_cell_volume                     1128.61(18)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.131
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100577
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 1.0569(3) 0.1554(2) -0.06658(19) 0.0557(6) Uani 1 4 d . . .
H1A H 1.182(4) 0.135(2) -0.027(2) 0.120(10) Uiso 1 4 d . . .
H1B H 1.063(3) 0.231(2) -0.0836(19) 0.106(9) Uiso 1 4 d . . .
H1C H 1.065(4) 0.105(2) -0.126(2) 0.120(10) Uiso 1 4 d . . .
C2 C 0.8834(3) 0.13393(14) -0.00868(14) 0.0430(5) Uani 1 4 d . . .
C3 C 0.7426(3) 0.11427(14) 0.03904(13) 0.0408(5) Uani 1 4 d . . .
C4 C 0.5847(3) 0.08767(14) 0.09613(14) 0.0417(5) Uani 1 4 d . . .
C5 C 0.4497(2) 0.06362(14) 0.14693(14) 0.0412(5) Uani 1 4 d . . .
C6 C 0.2961(2) 0.02931(14) 0.21117(13) 0.0388(4) Uani 1 4 d . . .
C7 C 0.1394(3) 0.09878(16) 0.23058(15) 0.0449(5) Uani 1 4 d . . .
H7 H 0.136(2) 0.1706(13) 0.1972(12) 0.035(4) Uiso 1 4 d . . .
C8 C -0.0060(3) 0.06625(16) 0.29351(14) 0.0470(5) Uani 1 4 d . . .
H8 H -0.114(2) 0.1177(14) 0.3073(12) 0.048(5) Uiso 1 4 d . . .
C9 C 0.0030(2) -0.03590(15) 0.33919(13) 0.0416(5) Uani 1 4 d . . .
C10 C 0.1588(2) -0.10544(16) 0.31847(14) 0.0424(5) Uani 1 4 d . . .
H10 H 0.165(2) -0.1777(15) 0.3528(14) 0.056(5) Uiso 1 4 d . . .
C11 C 0.3052(2) -0.07520(14) 0.25458(13) 0.0390(4) Uani 1 4 d . . .
C12 C 0.4671(3) -0.1532(2) 0.23051(19) 0.0546(6) Uani 1 4 d . . .
H12A H 0.452(3) -0.2233(19) 0.2635(16) 0.080(7) Uiso 1 4 d . . .
H12B H 0.475(3) -0.166(2) 0.160(2) 0.101(9) Uiso 1 4 d . . .
H12C H 0.596(4) -0.114(2) 0.2459(19) 0.118(10) Uiso 1 4 d . . .
C13 C -0.1475(3) -0.07124(16) 0.40545(14) 0.0467(5) Uani 1 4 d . . .
C14 C -0.2739(3) -0.10103(15) 0.45844(14) 0.0465(5) Uani 1 4 d . . .
C15 C -0.4293(3) -0.1375(2) 0.5235(2) 0.0560(6) Uani 1 4 d . . .
H15A H -0.552(4) -0.100(2) 0.5118(19) 0.109(9) Uiso 1 4 d . . .
H15B H -0.456(3) -0.215(2) 0.5172(18) 0.100(9) Uiso 1 4 d . . .
H15C H -0.410(3) -0.118(2) 0.591(2) 0.106(10) Uiso 1 4 d . . .
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 1.455(3) . ?
C2 C3 1.191(2) . ?
C3 C4 1.375(2) . ?
C4 C5 1.195(2) . ?
C5 C6 1.434(2) . ?
C6 C7 1.394(2) . ?
C6 C11 1.401(2) . ?
C7 C8 1.376(3) . ?
C8 C9 1.388(3) . ?
C9 C10 1.393(2) . ?
C9 C13 1.440(2) . ?
C10 C11 1.382(2) . ?
C11 C12 1.499(2) . ?
C13 C14 1.187(2) . ?
C14 C15 1.458(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122405
