Modifying the terminal phenyl group of monomethine cyanine dyes as a pathway to brighter nucleic acid probes
Alaranta, Johanna M.; Valkonen, Arto M.; Shroff, Sailee S.; Marjomäki, Varpu S.; Rissanen, Kari; Lahtinen, Tanja M.; New Journal of Chemistry 48 (2024) 4931–4935; doi:10.1039/D3NJ05400D

data_7063041
_publ_section_title
;
 Modifying the terminal phenyl group of monomethine cyanine dyes as a
 pathway to brighter nucleic acid probes
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4931
_journal_page_last               4935
_journal_paper_doi               10.1039/D3NJ05400D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'2(C27 H26 N3 O2), 0.65(C2 H3 N), 0.4(I), 1.6(Cl), H2 O'
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_atom_sites_solution_primary     direct
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_audit_update_record
;
2024-01-09 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
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_diffrn_reflns_limit_k_min       -26
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;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       needle
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+7.3281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10072
_reflns_number_total             10470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05400d2.cif
_cod_data_source_block           3-CH3CN-H2O
_cod_depositor_comments
'Adding full bibliography for 7063040--7063041.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C55.30 H55.95 Cl1.60 I0.40 N6.65 O5'
_cod_database_code               7063041
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.352
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              80872