The effect of side-chain length on the microstructure and processing window of zone-cast naphthalene-based bispentalenes
Goetz, Katelyn P.; Sekine, Kohei; Paulus, Fabian; Zhong, Yu; Roth, Daniel; Becker-Koch, David; Hofstetter, Yvonne J.; Michel, Elena; Reichert, Lisa; Rominger, Frank; Rudolph, Matthias; Huettner, Sven; Vaynzof, Yana; Herzig, Eva M.; Hashmi, A. Stephen K.; Zaumseil, Jana; Journal of Materials Chemistry C 7 (2019) 13493–; doi:10.1039/C9TC04470A

data_7237994
_publ_section_title
;
 The effect of side-chain length on the microstructure and processing
 window of zone-cast naphthalene-based bispentalenes
;
_journal_issue                   43
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13493
_journal_paper_doi               10.1039/C9TC04470A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C55 H49 Cl3'
_chemical_formula_weight         816.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-07-19 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                101.680(3)
_cell_angle_beta                 95.697(3)
_cell_angle_gamma                108.613(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9846(9)
_cell_length_b                   15.2085(14)
_cell_length_c                   15.4812(14)
_cell_measurement_reflns_used    1032
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.41
_cell_measurement_theta_min      2.23
_cell_volume                     2147.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.1252
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15088
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        21.116
_diffrn_reflns_theta_max         21.116
_diffrn_reflns_theta_min         1.732
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.8710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       plank
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     785
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1134P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2108
_reflns_number_total             4673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04470a2.cif
_cod_data_source_block           kos8
_cod_database_code               7237994
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              8430