Crystallography Open Database

Information card for entry 7229996

Preview

Coordinates	7229996.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Theophylline:acetazolamide
Formula	C11 H14 N8 O5 S2
Calculated formula	C11 H14 N8 O5 S2
SMILES	S(=O)(=O)(N)c1sc(NC(=O)C)nn1.O=C1N(C)C(=O)N(c2nc[nH]c12)C
Title of publication	Tuning mechanical behaviour by controlling the structure of a series of theophylline co-crystals
Authors of publication	Kakkar, Shubhangi; Bhattacharya, Biswajit; Reddy, C. Malla; Ghosh, Soumyajit
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	8
Pages of publication	1101
a	42.668 ± 0.006 Å
b	4.9516 ± 0.0008 Å
c	16.838 ± 0.003 Å
α	90°
β	106.575 ± 0.006°
γ	90°
Cell volume	3409.6 ± 1 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
228941 (current)	2019-11-17	cif/ Updating files of 7229994, 7229995, 7229996, 7229997, 7229998, 7229999 Original log message: Adding full bibliography for 7229994--7229999.cif.	7229996.cif
205343	2018-01-18	cif/ Adding structures of 7229994, 7229995, 7229996, 7229997, 7229998, 7229999 via cif-deposit CGI script.	7229996.cif