#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/09/7050951.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_7050951
loop_
_publ_author_name
'Jones, Cameron'
'Junk, Peter'
'Richards, Anne F.'
'Waugh, M.'
_publ_section_title
;
The interaction of phosphavinyl Grignard reagents with group 15 halides:
synthesis and structural characterization of novel heterocyclic and
heterocage compounds
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1209
_journal_page_last               1215
_journal_paper_doi               10.1039/b204663f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C23 H30 P2'
_chemical_formula_weight         368.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.871(5)
_cell_angle_beta                 69.191(6)
_cell_angle_gamma                69.303(6)
_cell_formula_units_Z            2
_cell_length_a                   9.7667(8)
_cell_length_b                   9.8576(6)
_cell_length_c                   12.5778(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1053.47(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.161
_cod_database_code               7050951
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.03219(9) 0.68249(9) 0.35814(7) 0.0449(2) Uani 1 1 d . . .
P2 P 0.32074(9) 0.72875(7) 0.15876(6) 0.0368(2) Uani 1 1 d . . .
C1 C 0.2228(3) 0.6578(3) 0.2915(2) 0.0380(6) Uani 1 1 d . . .
C2 C 0.3428(4) 0.5551(3) 0.3406(3) 0.0492(8) Uani 1 1 d . . .
C3 C 0.4564(4) 0.4232(4) 0.2530(3) 0.0684(10) Uani 1 1 d . . .
H3A H 0.5368 0.3648 0.2801 0.103 Uiso 1 1 calc R . .
H3B H 0.5038 0.4563 0.1813 0.103 Uiso 1 1 calc R . .
H3C H 0.3995 0.3659 0.2427 0.103 Uiso 1 1 calc R . .
C4 C 0.4354(5) 0.6403(4) 0.3636(4) 0.0846(13) Uani 1 1 d . . .
H4A H 0.5167 0.5762 0.3875 0.127 Uiso 1 1 calc R . .
H4B H 0.3657 0.7184 0.4227 0.127 Uiso 1 1 calc R . .
H4C H 0.4818 0.6796 0.2950 0.127 Uiso 1 1 calc R . .
C5 C 0.2640(5) 0.4970(4) 0.4513(3) 0.0790(12) Uani 1 1 d . . .
H5A H 0.3433 0.4301 0.4756 0.119 Uiso 1 1 calc R . .
H5B H 0.2018 0.4477 0.4378 0.119 Uiso 1 1 calc R . .
H5C H 0.1976 0.5768 0.5096 0.119 Uiso 1 1 calc R . .
C6 C -0.0928(3) 0.8232(3) 0.2954(2) 0.0388(6) Uani 1 1 d . . .
H6 H -0.0284 0.8689 0.2390 0.047 Uiso 1 1 calc R . .
C7 C -0.1709(4) 0.7558(3) 0.2384(3) 0.0469(7) Uani 1 1 d . . .
H7A H -0.2231 0.6999 0.2917 0.056 Uiso 1 1 calc R . .
H7B H -0.0911 0.6896 0.1726 0.056 Uiso 1 1 calc R . .
C8 C -0.2907(4) 0.8722(4) 0.2002(3) 0.0564(8) Uani 1 1 d . . .
H8A H -0.2363 0.9200 0.1400 0.068 Uiso 1 1 calc R . .
H8B H -0.3429 0.8261 0.1690 0.068 Uiso 1 1 calc R . .
C9 C -0.4130(4) 0.9856(4) 0.2977(3) 0.0606(9) Uani 1 1 d . . .
H9A H -0.4818 1.0614 0.2687 0.073 Uiso 1 1 calc R . .
H9B H -0.4766 0.9405 0.3537 0.073 Uiso 1 1 calc R . .
C10 C -0.3359(4) 1.0524(3) 0.3542(3) 0.0564(9) Uani 1 1 d . . .
H10A H -0.4160 1.1196 0.4193 0.068 Uiso 1 1 calc R . .
H10B H -0.2829 1.1075 0.3006 0.068 Uiso 1 1 calc R . .
C11 C -0.2174(3) 0.9375(3) 0.3940(3) 0.0494(8) Uani 1 1 d . . .
H11A H -0.2721 0.8897 0.4539 0.059 Uiso 1 1 calc R . .
H11B H -0.1662 0.9843 0.4257 0.059 Uiso 1 1 calc R . .
C12 C 0.2503(3) 0.9268(3) 0.1919(2) 0.0385(6) Uani 1 1 d . . .
C13 C 0.1581(4) 0.9998(3) 0.2999(3) 0.0493(8) Uani 1 1 d . . .
H13 H 0.1196 0.9492 0.3600 0.059 Uiso 1 1 calc R . .
C14 C 0.1229(4) 1.1484(4) 0.3187(3) 0.0626(9) Uani 1 1 d . . .
H14 H 0.0624 1.1961 0.3918 0.075 Uiso 1 1 calc R . .
C15 C 0.1761(4) 1.2249(4) 0.2314(3) 0.0642(10) Uani 1 1 d . . .
H15 H 0.1492 1.3248 0.2445 0.077 Uiso 1 1 calc R . .
C16 C 0.2690(4) 1.1545(3) 0.1244(3) 0.0589(9) Uani 1 1 d . . .
H16 H 0.3065 1.2063 0.0648 0.071 Uiso 1 1 calc R . .
C17 C 0.3071(4) 1.0060(3) 0.1050(3) 0.0483(8) Uani 1 1 d . . .
H17 H 0.3719 0.9585 0.0324 0.058 Uiso 1 1 calc R . .
C18 C 0.2282(3) 0.7007(3) 0.0617(2) 0.0353(6) Uani 1 1 d . . .
C19 C 0.1562(3) 0.8059(3) 0.0030(2) 0.0426(7) Uani 1 1 d . . .
H19 H 0.1436 0.9025 0.0167 0.051 Uiso 1 1 calc R . .
C20 C 0.1028(4) 0.7697(3) -0.0758(3) 0.0479(8) Uani 1 1 d . . .
H20 H 0.0555 0.8419 -0.1149 0.058 Uiso 1 1 calc R . .
C21 C 0.1189(4) 0.6275(3) -0.0971(3) 0.0522(8) Uani 1 1 d . . .
H21 H 0.0809 0.6036 -0.1490 0.063 Uiso 1 1 calc R . .
C22 C 0.1922(4) 0.5216(3) -0.0403(3) 0.0531(8) Uani 1 1 d . . .
H22 H 0.2047 0.4252 -0.0545 0.064 Uiso 1 1 calc R . .
C23 C 0.2469(3) 0.5567(3) 0.0368(2) 0.0445(7) Uani 1 1 d . . .
H23 H 0.2976 0.4834 0.0735 0.053 Uiso 1 1 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
P1 C1 1.678(3) . ?
P1 C6 1.856(3) . ?
P2 C12 1.835(3) . ?
P2 C18 1.835(3) . ?
P2 C1 1.855(3) . ?
C1 C2 1.552(4) . ?
C2 C4 1.532(4) . ?
C2 C5 1.532(4) . ?
C2 C3 1.535(5) . ?
C6 C7 1.523(4) . ?
C6 C11 1.534(4) . ?
C7 C8 1.525(4) . ?
C8 C9 1.516(4) . ?
C9 C10 1.507(4) . ?
C10 C11 1.522(4) . ?
C12 C13 1.386(4) . ?
C12 C17 1.387(4) . ?
C13 C14 1.390(4) . ?
C14 C15 1.362(5) . ?
C15 C16 1.368(5) . ?
C16 C17 1.386(4) . ?
C18 C19 1.383(4) . ?
C18 C23 1.398(4) . ?
C19 C20 1.381(4) . ?
C20 C21 1.379(4) . ?
C21 C22 1.376(4) . ?
C22 C23 1.367(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21142196
2 PubChem 101201412
