data_7051261
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_publ_section_title
;
New synthetic routes to Cyclic and Unsymmetric Diborane(4) Compounds
;
loop_
_chemical_formula_sum   'C5 H8 B N O'
_chemical_formula_weight  108.93
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
_cell_length_a  11.931(7)
_cell_length_b  11.105(11)
_cell_length_c  8.929(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.96(4)
_cell_angle_gamma  90.00
_cell_volume  1182.8(15)
_cell_formula_units_Z  8
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.223
_diffrn_ambient_temperature  173(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 0.03304(19) 0.94904(17) 0.1876(2) 0.0426(6) Uani 1 1 d . . .
H1 H 0.0553 1.0231 0.1438 0.051 Uiso 1 1 calc R . .
C2 C 0.06686(17) 0.84117(17) 0.1261(2) 0.0375(5) Uani 1 1 d . . .
H2 H 0.1129 0.8416 0.0402 0.045 Uiso 1 1 calc R . .
C3 C 0.03475(16) 0.73255(16) 0.1875(2) 0.0298(5) Uani 1 1 d . . .
C4 C 0.21298(17) 0.44007(19) 0.0327(2) 0.0418(6) Uani 1 1 d . . .
H4A H 0.1997 0.3810 -0.0472 0.063 Uiso 1 1 calc R . .
H4B H 0.2879 0.4277 0.0767 0.063 Uiso 1 1 calc R . .
H4C H 0.2078 0.5216 -0.0089 0.063 Uiso 1 1 calc R . .
C5 C 0.13381(17) 0.30669(18) 0.2178(3) 0.0417(6) Uani 1 1 d . . .
H5A H 0.2116 0.2880 0.2461 0.062 Uiso 1 1 calc R . .
H5B H 0.1058 0.2461 0.1466 0.062 Uiso 1 1 calc R . .
H5C H 0.0874 0.3061 0.3073 0.062 Uiso 1 1 calc R . .
B1 B 0.05464(18) 0.5154(2) 0.1895(3) 0.0298(6) Uani 1 1 d . . .
N1 N 0.12880(13) 0.42509(14) 0.14842(17) 0.0316(4) Uani 1 1 d . . .
O1 O 0.07586(11) 0.62895(11) 0.12498(14) 0.0348(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0565(15) 0.0271(12) 0.0438(14) 0.0029(10) -0.0099(10) -0.0052(10)
C2 0.0448(13) 0.0352(13) 0.0326(12) 0.0030(10) -0.0008(9) -0.0078(10)
C3 0.0325(11) 0.0258(11) 0.0310(12) -0.0023(9) -0.0036(8) 0.0011(8)
C4 0.0371(12) 0.0505(14) 0.0383(12) -0.0041(11) 0.0088(9) 0.0053(10)
C5 0.0392(13) 0.0350(13) 0.0508(15) -0.0003(11) 0.0017(10) 0.0061(9)
B1 0.0320(13) 0.0287(13) 0.0286(13) -0.0013(10) -0.0044(9) -0.0037(10)
N1 0.0301(9) 0.0307(10) 0.0342(10) -0.0019(8) 0.0035(7) 0.0006(7)
O1 0.0392(8) 0.0315(9) 0.0339(8) -0.0003(6) 0.0091(6) -0.0016(6)
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 C1 1.376(4) 2 ?
C1 C2 1.381(3) . ?
C2 C3 1.382(3) . ?
C3 O1 1.373(2) . ?
C3 C3 1.401(4) 2 ?
C4 N1 1.463(3) . ?
C5 N1 1.454(3) . ?
B1 N1 1.391(3) . ?
B1 O1 1.411(3) . ?
B1 B1 1.707(4) 2 ?