Unexpected cyclization of β-(hydroxymethyl)phosphole into 1-phospha-1,6a-dihydrophosphapentalene: a fused 1,3-butadiene-based luminophore
Higashino, Tomohiro; Minobe, Riku; Machino, Tomoya; Imahori, Hiroshi; Chemical Communications 61 (2025) 9420–9423; doi:10.1039/D5CC02428E

data_7134582
_publ_section_title
;
 Unexpected cyclization of \b-(hydroxymethyl)phosphole into
 1-phospha-1,6a-dihydrophosphapentalene: a fused 1,3-butadiene-based
 luminophore
;
_journal_issue                   52
_journal_name_full               'Chemical Communications'
_journal_page_first              9420
_journal_page_last               9423
_journal_paper_doi               10.1039/D5CC02428E
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C43 H29 O P'
_chemical_formula_sum            'C43 H29 O P'
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2025-02-17 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      143(2)
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_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.322
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
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_refine_diff_density_max         0.625
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+1.8585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5189
_reflns_number_total             6706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02428e2.cif
_cod_data_source_block           0518mi
_cod_depositor_comments
'Adding full bibliography for 7134580--7134582.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7134582
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2014-3
_shelx_res_checksum              38359
_shelx_hkl_checksum              30042