Crystallography Open Database

Information card for entry 7249354

Preview

Coordinates	7249354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 I N4 O2
Calculated formula	C7 H8 I N4 O2
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	6.0794 ± 0.0001 Å
b	16.9054 ± 0.0003 Å
c	9.2013 ± 0.0002 Å
α	90°
β	99.973 ± 0.002°
γ	90°
Cell volume	931.37 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0194
Residual factor for significantly intense reflections	0.0182
Weighted residual factors for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0489
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294793 (current)	2024-09-19	cif/ Adding structures of 7249352, 7249353, 7249354 via cif-deposit CGI script.	7249354.cif