Structural and mechanistic insights into an Fe3±triggered quinazoline based molecular rotor
Rampal Pandey; Gabor Mehes; Amit Kumar; Rakesh Kumar Gupta; Chihaya Adachic; Daya Shankar Pandey; Chem.Commun. 50 (2014) 8032–; doi:10.1039/C4CC01917B

data_7115296
_publ_section_title
;
 Structural and mechanistic insights into an Fe3+-triggered quinazoline
 based molecular rotor
;
_journal_name_full               Chem.Commun.
_journal_page_first              8032
_journal_paper_doi               10.1039/C4CC01917B
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C35 H31 N7'
_chemical_formula_weight         549.67
_chemical_name_systematic        1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.803(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9764(3)
_cell_length_b                   19.8384(5)
_cell_length_c                   12.5324(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2744.88(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34823
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1160
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.222
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1348P)^2^+2.0807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2549
_reflns_number_gt                3514
_reflns_number_total             5231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01917b2.cif
_cod_data_source_block           dsrp_6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7115296