Crystallography Open Database

Information card for entry 7121265

Preview

Coordinates	7121265.cif

Structure parameters

Formula	C9 H8 N2 O2
Calculated formula	C9 H8 N2 O2
SMILES	C1(=O)N(C(=O)N(c2nc[nH]c12)C)C
Title of publication	Solvothermal synthesis of theophylline and N,N-(ethane-1,2-diyl)diformamide co-crystals from DMF decomposition and N-formylation trough catalytic effect of 3-carboxyphenylboronic acid and cadmium acetate
Authors of publication	Ventsi Dyulgerov; Rosica P. Nikolova; Louiza T. Dimova; K. Kossev; Boris L. Shivachev
Journal of publication	Bulgarian Chemical Communications
Year of publication	2015
Journal volume	47
Pages of publication	311
a	3.8744 ± 0.0004 Å
b	12.8898 ± 0.0009 Å
c	8.1167 ± 0.0006 Å
α	90°
β	98.965 ± 0.008°
γ	90°
Cell volume	400.4 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1644
Weighted residual factors for all reflections included in the refinement	0.1786
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
206366 (current)	2018-02-12	cif/ Adding structures of 7121265 via cif-deposit CGI script.	7121265.cif