The challenging case of the theophylline–benzamide cocrystal
Fischer, Franziska; Schmidt, Martin U.; Greiser, Sebastian; Emmerling, Franziska; Acta Crystallographica Section C 72 (2016) 217–224; doi:10.1107/S2053229616002643

data_2020422
_publ_section_title
;
 The challenging case of the theophylline--benzamide cocrystal
;
_journal_coeditor_code           CU3095
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              217
_journal_page_last               224
_journal_paper_doi               10.1107/S2053229616002643
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C7 H8 N4 O2, C7 H7 N O'
_chemical_formula_moiety         'C7 H8 N4 O2, C7 H7 N O'
_chemical_formula_sum            'C14 H15 N5 O3'
_chemical_formula_weight         301.31
_chemical_name_common            'Theophylline:Benzamid 1:1'
_chemical_name_systematic
;
Theophylline--Benzamide (1/1)
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
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_cell_angle_beta                 90
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_computing_cell_refinement
;
TOPAS Academic (Coelho, 2007)
;
_computing_data_reduction
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DASH (David <i>et al.</i>, 2006)
;
_computing_molecular_graphics
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DIAMOND (Crystal Impact, 2014)
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publCIF (Westrip, 2010)
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_computing_structure_refinement
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TOPAS Academic (Coelho, 2007)
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_computing_structure_solution
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DASH (David <i>et al.</i>, 2006)
;
_diffrn_ambient_temperature      293(2)
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_exptl_crystal_description       powder
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_pd_spec_mounting                '0.5 mm glass capillary'
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