Crystallography Open Database

Information card for entry 7249352

Preview

Coordinates	7249352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 N8 O6
Calculated formula	C14 H20 N8 O6
Title of publication	Supramolecular architecture of theophylline polymorphs, monohydrate and co-crystals with iodine: study from the energetic viewpoint
Authors of publication	Konovalova, Irina S.; Shishkina, Svitlana V.; Wyshusek, Maik; Patzer, Michael; Reiss, Guido J.
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	41
Pages of publication	29774 - 29788
a	4.4615 ± 0.0001 Å
b	15.3156 ± 0.0003 Å
c	13.0669 ± 0.0003 Å
α	90°
β	97.558 ± 0.002°
γ	90°
Cell volume	885.11 ± 0.03 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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