Crystallography Open Database

Information card for entry 7229994

Preview

Coordinates	7229994.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Theophylline:4chloro3nitrobenzoic acid
Formula	C14 H12 Cl N5 O6
Calculated formula	C14 H12 Cl N5 O6
SMILES	Clc1c(N(=O)=O)cc(C(=O)O)cc1.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	7.0637 ± 0.0004 Å
b	15.147 ± 0.0008 Å
c	15.4381 ± 0.0008 Å
α	69.624 ± 0.001°
β	81.819 ± 0.001°
γ	86.324 ± 0.001°
Cell volume	1532.48 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7229994.cif
205343	2018-01-18	cif/ Adding structures of 7229994, 7229995, 7229996, 7229997, 7229998, 7229999 via cif-deposit CGI script.	7229994.cif