Efficient singlet fission in rubicene null aggregates.
Shi, Xiaomei; Chen, Xinyu; Huang, Yu; Liu, Zuyuan; Zhao, Bo; Yan, Lingpeng; Zhang, Teng-Shuo; Fu, Hongbing; Wang, Long; Chemical science 17 (2026) 4168–4173; doi:10.1039/d5sc06978e

data_1576660
_publ_section_title
;
 Efficient singlet fission in rubicene null aggregates.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              4168
_journal_page_last               4173
_journal_paper_doi               10.1039/d5sc06978e
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C34 H30'
_chemical_formula_sum            'C34 H30'
_chemical_formula_weight         438.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-20 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.627(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.485(2)
_cell_length_b                   6.2347(7)
_cell_length_c                   12.1050(18)
_cell_measurement_reflns_used    2151
_cell_measurement_temperature    302.33(10)
_cell_measurement_theta_max      69.8590
_cell_measurement_theta_min      2.6950
_cell_volume                     1226.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.33(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -59.00 -26.00   1.50    2.00    -- -100.00  61.00  90.00   22
  2  \w    -70.00 -43.00   1.50    2.00    -- -100.00  61.00  60.00   18
  3  \w    -52.00 -26.50   1.50    2.00    -- -100.00  61.00 -30.00   17
  4  \w    -54.00 -28.50   1.50    2.00    -- -100.00  45.00 -30.00   17
  5  \w    -74.00 -27.50   1.50    2.00    -- -100.00  61.00-180.00   31
  6  \w    -53.00 -27.50   1.50    2.00    -- -100.00  45.00-180.00   17
  7  \w    -54.00 -25.50   1.50    2.00    -- -100.00  45.00  60.00   19
  8  \w    -54.00 -25.50   1.50    2.00    -- -100.00  45.00  90.00   19
  9  \w    -54.00 -25.50   1.50    2.00    -- -100.00  45.00 150.00   19
 10  \w    -31.00  38.00   1.50    0.50    --   44.30 -37.00  60.00   46
 11  \w     67.00  92.50   1.50    2.00    --  109.64 -77.00   0.00   17
 12  \w     36.00  63.00   1.50    2.00    --  109.64 -61.00 -90.00   18
 13  \w     37.00  68.50   1.50    2.00    --  109.64 -61.00-120.00   21
 14  \w     36.00  69.00   1.50    2.00    --  109.64 -61.00-180.00   22
 15  \w     36.00  69.00   1.50    2.00    --  109.64 -61.00-150.00   22
 16  \w    -32.00  31.00   1.50    0.50    --   44.30 -30.00-177.00   42
 17  \w    -30.00  -3.00   1.50    0.50    --   44.30 -19.00-150.00   18
 18  \w     42.00  67.50   1.50    2.00    --  109.64 -61.00 150.00   17
 19  \w     64.00 103.00   1.50    2.00    --  109.64 -94.00   0.00   26
 20  \w     91.00 118.00   1.50    2.00    --  109.64  61.00-120.00   18
 21  \w    125.00 174.50   1.50    2.00    --  109.64  61.00-120.00   33
 22  \w     93.00 126.00   1.50    2.00    --  109.64  30.00 -16.00   22
 23  \w     68.00 122.00   1.50    0.50    --   44.30  30.00 -16.00   36
 24  \w      8.00  33.50   1.50    0.50    --  -44.30  30.00 -16.00   17
 25  \w    -30.00  -3.00   1.50    0.50    --  -44.30  30.00 -16.00   18
 26  \w    -99.00 -57.00   1.50    0.50    --  -44.30 -30.00-177.00   28
 27  \w   -173.00 -81.50   1.50    2.00    -- -100.00 -30.00-177.00   61
 28  \w   -170.00-108.50   1.50    2.00    -- -100.00-125.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0477044000
_diffrn_orient_matrix_UB_12      0.0113299000
_diffrn_orient_matrix_UB_13      0.0989846000
_diffrn_orient_matrix_UB_21      0.0771030000
_diffrn_orient_matrix_UB_22      0.0899846000
_diffrn_orient_matrix_UB_23      0.0754875000
_diffrn_orient_matrix_UB_31      -0.0276972000
_diffrn_orient_matrix_UB_32      0.2296871000
_diffrn_orient_matrix_UB_33      -0.0344390000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7656
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.247
_diffrn_reflns_theta_min         2.719
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2415
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0798
_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^)+(0.1657P)^2^+0.1578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2448
_refine_ls_wR_factor_ref         0.2706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1674
_reflns_number_total             2415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06978e2.cif
_cod_data_source_block           taiyuan_0802_2_auto
_cod_depositor_comments          'Adding full bibliography for 1576660.cif.'
_cod_original_cell_volume        1226.7(3)
_cod_database_code               1576660
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C17') \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C15')
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C16') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C15(0.55) H15A(0.55) H15B(0.55) H15C(0.55) C15'(0.45) H15D(0.45)
 H15E(0.45) H15F(0.45) C16(0.55) H16A(0.55) H16B(0.55) H16C(0.55) C16'(0.45)
 H16D(0.45) H16E(0.45) H16F(0.45) C17(0.55) H17A(0.55) H17B(0.55) H17C(0.55)
 C17'(0.45) H17D(0.45) H17E(0.45) H17F(0.45)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12)
4.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15'(H15D,H15E,H15F), C16(H16A,H16B,H16C), C16'(H16D,
 H16E,H16F), C17(H17A,H17B,H17C), C17'(H17D,H17E,H17F)
;
_shelx_res_checksum              58799
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.783
_oxdiff_exptl_absorpt_empirical_full_min 0.517