(<i>E</i>)-3,4-Diisopropyl-2,5-dimethylhex-3-ene at 125K
Boese, Roland; Roth, Wolfgang R.; Bläser, Dieter; Latz, Rüdiger; Bäumen, Anja; Acta Crystallographica Section C 54 (1998) IUC9800055–; doi:10.1107/S0108270198099247

data_2007854
_publ_section_title
;
 (<i>E</i>)-3,4-Diisopropyl-2,5-dimethylhex-3-ene at 125K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800055
_journal_paper_doi               10.1107/S0108270198099247
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C16 H32'
_chemical_formula_sum            'C16 H32'
_chemical_formula_weight         224.42
_chemical_name_systematic
;
E-2,5-Bis(dimethyl)-3,4-diisopropyl-hexa-3-ene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.359(13)
_cell_angle_beta                 83.302(13)
_cell_angle_gamma                74.220(12)
_cell_formula_units_Z            2
_cell_length_a                   6.4252(9)
_cell_length_b                   8.6755(14)
_cell_length_c                   14.856(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     762.8(2)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1987)'
_computing_data_reduction        'XPLAT-VMS in P3'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-PLUS (Sheldrick, 1984)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nicolet R3m/V four circle'
_diffrn_measurement_method       'Wyckoff scan mode'
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6157
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       quader
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0588P)^2^+0.1299P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                3275
_reflns_number_total             4415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qa0056.cif
_cod_data_source_block           trans
_cod_database_code               2007854