Crystallography Open Database

Information card for entry 8105076

Preview

Coordinates	8105076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 F N2 O4
Calculated formula	C16 H17 F N2 O4
SMILES	Fc1ccc(C(=O)N/N=C/c2c(O)c(OCC)ccc2)cc1.O
Title of publication	Redetermination of the crystal structure of N′-(3-ethoxy-2-hydroxybenzylidene)-4-fluorobenzohydrazide monohydrate, C16H17FN2O4
Authors of publication	Lo, Kong Mun; Lee, See Mun; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	259 - 261
a	9.2328 ± 0.0001 Å
b	12.933 ± 0.0002 Å
c	12.3477 ± 0.0002 Å
α	90°
β	97.383 ± 0.001°
γ	90°
Cell volume	1462.19 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274740 (current)	2022-04-28	cif/ Adding structures of 8105076 via cif-deposit CGI script.	8105076.cif