Crystallography Open Database

Information card for entry 2006648

2006647 << 2006648 >> 2006649

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Coordinates	2006648.cif
Original IUCr paper	HTML

Structure parameters

Formula	C13 H12 Cl N O3
Calculated formula	C13 H12 Cl N O3
SMILES	Clc1cccc(c1)C(=O)O.O=n1ccccc1C
Title of publication	The 1:1 Complex Formed by 2-Picoline <i>N</i>-Oxide and 3-Chlorobenzoic Acid
Authors of publication	Moreno-Fuquen, Rodolfo; Grajales-Tamayo, Mario; Gambardella, Maria Teresa do Prado
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	11
Pages of publication	1635 - 1637
a	3.9241 ± 0.0003 Å
b	13.0404 ± 0.0008 Å
c	12.4181 ± 0.0005 Å
α	90°
β	92.21 ± 0.01°
γ	90°
Cell volume	634.98 ± 0.07 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Hermann-Mauguin space group symbol	P 1 n 1
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for all reflections	0.1175
Weighted residual factors for significantly intense reflections	0.1057
Goodness-of-fit parameter for all reflections	1.067
Goodness-of-fit parameter for significantly intense reflections	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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