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_7063040
_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         'C27.80 H28.40 Cl0.10 N3.90 O, Cl, 2.9(H2 O)'
_chemical_formula_sum            'C27.8 H34.2 Cl1.1 N3.9 O3.9'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_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.
;
_cell_angle_alpha                79.6140(10)
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_diffrn_ambient_temperature      120(2)
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_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'Rotating-anode X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
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_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0570P)^2^+0.7845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5053
_reflns_number_total             5470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05400d2.cif
_cod_data_source_block           1-3H2O
_cod_depositor_comments
'Adding full bibliography for 7063040--7063041.cif.'
_cod_original_formula_sum        'C27.80 H34.20 Cl1.10 N3.90 O3.90'
_cod_database_code               7063040
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              32350