Tricyclononenes and tricyclononadienes as efficient monomers for controlled ROMP: understanding structure-propagation rate relationships and enabling facile post-polymerization modification.
Kilgallon, Landon J.; McFadden, Timothy P.; Sigman, Matthew S.; Johnson, Jeremiah A.; Chemical science 15 (2024) 8334–8345; doi:10.1039/d4sc01986e

data_1571696
_publ_section_title
;
 Tricyclononenes and tricyclononadienes as efficient monomers for
 controlled ROMP: understanding structure-propagation rate relationships
 and enabling facile post-polymerization modification.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              8334
_journal_page_last               8345
_journal_paper_doi               10.1039/d4sc01986e
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
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_audit_update_record
;
2024-01-19 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
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_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0189
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'I\mS micro-focus sealed tube, multilayer optics'
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; 
 Refined as an inversion twin.  Resonant signal is quite weak.
;
_refine_ls_abs_structure_Flack   0.3(2)
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
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_refine_ls_R_factor_all          0.0277
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.1511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0708
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                2982
_reflns_number_total             2997
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_cod_data_source_file            d4sc01986e2.cif
_cod_data_source_block           G23003
_cod_depositor_comments
'Adding full bibliography for 1571696--1571698.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1571696
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.870
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