Crystallography Open Database

Information card for entry 8103164

Preview

Coordinates	8103164.cif

Structure parameters

Formula	C17 H22 N4 O3
Calculated formula	C17 H22 N4 O3
SMILES	N(=C\c1c(cc(N(CC)CC)cc1)O)/NC(=O)c1cnccc1.O
Title of publication	Crystal structure of (E)-N'-(4-(diethylamino)-2-hydroxybenzylidene)nicotinohydrazide — water (1:1), C17H20N4O2 · H2O
Authors of publication	Xue-Wen Zhu; Ying-Jun Zhang; Chun-Xia Zhang; Heng-Yu Qian
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	375
a	6.6858 ± 0.0003 Å
b	7.9713 ± 0.0003 Å
c	16.7515 ± 0.0006 Å
α	86.044 ± 0.002°
β	78.555 ± 0.002°
γ	74.218 ± 0.002°
Cell volume	841.92 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103164.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103164.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103164.cif
29157	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103164 via cif-deposit CGI script.	8103164.cif