Ethyl 4-Ene-4-ferrocenyl-5,5-bis-(4-hydroxyphenyl)-pentanoate
Forté, Jérémy; Pigeon, Pascal; Molbank 2025 (2025) M1980–; doi:10.3390/M1980

data_1574354
_publ_section_title
;
 Ethyl 4-Ene-4-ferrocenyl-5,5-bis-(4-hydroxyphenyl)-pentanoate
;
_journal_issue                   1
_journal_name_full               Molbank
_journal_page_first              M1980
_journal_paper_doi               10.3390/M1980
_journal_volume                  2025
_journal_year                    2025
_chemical_formula_moiety         'C29 H28 Fe O4'
_chemical_formula_sum            'C29 H28 Fe O4'
_chemical_formula_weight         496.388
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha                67.299(2)
_cell_angle_beta                 87.272(2)
_cell_angle_gamma                70.734(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5599(3)
_cell_length_b                   11.2459(4)
_cell_length_c                   13.3652(4)
_cell_measurement_reflns_used    5251
_cell_measurement_temperature    199.99
_cell_measurement_theta_max      66.61
_cell_measurement_theta_min      3.60
_cell_volume                     1246.08(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX5'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      199.99
_diffrn_measured_fraction_theta_full 0.9953
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5417800000000002
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.9953
_diffrn_reflns_Laue_measured_fraction_max 0.9953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18999
_diffrn_reflns_point_group_measured_fraction_full 0.9953
_diffrn_reflns_point_group_measured_fraction_max 0.9953
_diffrn_reflns_theta_full        66.8371
_diffrn_reflns_theta_max         66.84
_diffrn_reflns_theta_min         3.60
_diffrn_source                   micro-focus
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.110
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0687 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.8096.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       needle
_exptl_crystal_F_000             519.640
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.2222
_refine_diff_density_min         -0.1989
_refine_diff_density_rms         0.0442
_refine_ls_d_res_high            0.8385
_refine_ls_d_res_low             12.2780
_refine_ls_goodness_of_fit_ref   1.0097
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4413
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0094
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.1533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -11
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3843
_reflns_number_total             4413
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            P49.cif
_cod_data_source_block           P49
_cod_original_cell_volume        1246.08(8)
_cod_database_code               1574354
_computing_structure_refinement_1 SHELXL
_computing_structure_refinement_2 'olex2.refine 1.5 (Bourhis et al., 2015)'
_olex2_refinement_description
;
1. Restrained distances
 C16-H16C = C15-H15A
 1.13 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.04 and sigma for terminal atoms of 0.04
;
_olex2_submission_special_instructions 'No special instructions were received'