Crystallography Open Database

Information card for entry 1519447

1519446 << 1519447 >> 1519448

Preview

Coordinates	1519447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N3 O
Calculated formula	C14 H13 N3 O
SMILES	c1(ccncc1)C(=O)N/N=C(\C)c1ccccc1
Title of publication	Structural insights into the hexamorphic system of an isoniazid derivative
Authors of publication	Hean, D.; Gelbrich, T.; Griesser, U. J.; Michael, J. P.; Lemmerer, A.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	28
Pages of publication	5143
a	6.3542 ± 0.0004 Å
b	7.6624 ± 0.0006 Å
c	49.231 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2397 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.194
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
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	1519447.cif
143438	2015-07-10	cif/ Updating files of 1519444, 1519445, 1519446, 1519447, 1519448, 1519449 Original log message: Adding full bibliography for 1519444--1519449.cif.	1519447.cif
135811	2015-05-09	cif/ Adding structures of 1519444, 1519445, 1519446, 1519447, 1519448, 1519449 via cif-deposit CGI script.	1519447.cif