1-[(5-Bromopentyloxy)methyl]pyrene
Bian, Xixi; Cai, Tongjiang; Zhou, Jin; Huang, Qin; Xiao, Xunwen; Acta Crystallographica Section E 67 (2011) o1456–; doi:10.1107/S1600536811018253

data_2230432
_publ_section_title
;
 1-[(5-Bromopentyloxy)methyl]pyrene
;
_journal_coeditor_code           NG5165
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1456
_journal_paper_doi               10.1107/S1600536811018253
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H21 Br O'
_chemical_formula_moiety         'C22 H21 Br O'
_chemical_formula_sum            'C22 H21 Br O'
_chemical_formula_weight         381.30
_chemical_name_systematic
;
1-[(5-Bromopentyloxy)methyl]pyrene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.924(19)
_cell_angle_beta                 88.90(2)
_cell_angle_gamma                64.295(12)
_cell_formula_units_Z            2
_cell_length_a                   7.417(2)
_cell_length_b                   7.4817(16)
_cell_length_c                   17.545(5)
_cell_measurement_reflns_used    4242
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     862.0(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7097
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.390
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                2399
_reflns_number_total             3085
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5165.cif
_cod_data_source_block           I
_cod_original_cell_volume        861.9(4)
_cod_database_code               2230432
_cod_database_fobs_code          2230432