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_7237993
_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            'C62 H64'
_chemical_formula_weight         809.13
_chemical_name_systematic        '3g in manuscript'
_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_block_doi                 10.5517/ccdc.csd.cc2047q4
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-22 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                82.593(3)
_cell_angle_beta                 78.874(3)
_cell_angle_gamma                82.281(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0750(4)
_cell_length_b                   14.6460(5)
_cell_length_c                   15.6820(6)
_cell_measurement_reflns_used    20950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.50
_cell_measurement_theta_min      2.89
_cell_volume                     2237.29(15)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28304
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.044
_diffrn_reflns_theta_min         2.888
_diffrn_source                   'Genix3D Cu HF'
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.919
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0848P)^2^+0.9979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5920
_reflns_number_total             8955
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04470a2.cif
_cod_data_source_block           kos4
_cod_database_code               7237993
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.980
_exptl_absorpt_special_details   'STOE X-AREA Laue Analyzer'
_shelx_res_checksum              24061