Highly emissive, naked-eye solvatochromic probe based on styryl tetrahydrodibenzo[a,i]phenanthridine for acidochromic applications
Balijapalli, Umamahesh; Manickam, Saravanakumar; Thiyagarajan, Manojkumar Dhanthalu; Iyer, Sathiyanarayanan Kulathu; RSC Adv. 6 (2016) 58549–; doi:10.1039/C6RA09359K

data_7225586
_publ_section_title
;
 Highly emissive, naked-eye solvatochromic probe based on styryl
 tetrahydrodibenzo[a,i]phenanthridine for acidochromic applications
;
_journal_issue                   63
_journal_name_full               'RSC Adv.'
_journal_page_first              58549
_journal_paper_doi               10.1039/C6RA09359K
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C29 H22 N2 O2'
_chemical_formula_weight         430.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1ks9c0
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-02-15 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.311(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6171(9)
_cell_length_b                   21.660(3)
_cell_length_c                   13.2670(17)
_cell_measurement_temperature    296(2)
_cell_volume                     2146.4(5)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.868
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_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            27079
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.009
_diffrn_reflns_theta_min         1.826
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             904
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0694P)^2^+0.9761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2459
_reflns_number_total             3365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra09359k2.cif
_cod_data_source_block           shelx
_cod_database_code               7225586
_shelxl_version_number           2014/6
_shelx_res_checksum              25419