3,8-Di-<i>tert</i>-butyl-2,2,9,9-tetramethyldeca-3,7-diene
Hänel, Ralf; Hopf, Henning; Jones, Peter G.; Acta Crystallographica Section E 62 (2006) o2095–o2096; doi:10.1107/S1600536806014917

data_2209023
_publ_section_title
;
 3,8-Di-<i>tert</i>-butyl-2,2,9,9-tetramethyldeca-3,7-diene
;
_journal_coeditor_code           TK2036
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2095
_journal_page_last               o2096
_journal_paper_doi               10.1107/S1600536806014917
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H42'
_chemical_formula_moiety         'C22 H42'
_chemical_formula_sum            'C22 H42'
_chemical_formula_weight         306.56
_chemical_name_systematic
;
 3,8-Di-tert-butyl-2,2,9,9-tetramethyldeca-3,7-diene
;
_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                87.47(4)
_cell_angle_beta                 88.08(4)
_cell_angle_gamma                67.63(4)
_cell_formula_units_Z            1
_cell_length_a                   6.350(4)
_cell_length_b                   8.161(4)
_cell_length_c                   10.655(6)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     510.0(5)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2714
_diffrn_reflns_theta_full        24.89
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             174
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0574P)^2^+0.1511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                1201
_reflns_number_total             1783
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2036.cif
_cod_data_source_block           2
_cod_database_code               2209023
_cod_database_fobs_code          2209023