Crystallography Open Database

Information card for entry 1549023

Preview

Coordinates	1549023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2 O3 S
Calculated formula	C17 H16 N2 O3 S
SMILES	S(=O)(=O)(c1ccccc1)/C=C1\NC(=O)c2c1cc(N(C)C)cc2
Title of publication	Developing the structure-property relationship to design solid state multi-stimuli responsive materials and their potential applications in different fields.
Authors of publication	Roy, Bibhisan; Reddy, Mallu Chenna; Hazra, Partha
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	14
Pages of publication	3592 - 3606
a	8.172 ± 0.003 Å
b	9.666 ± 0.003 Å
c	20.305 ± 0.007 Å
α	90°
β	99.512 ± 0.011°
γ	90°
Cell volume	1581.9 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
228780 (current)	2019-11-17	cif/ Updating files of 1549020, 1549021, 1549022, 1549023 Original log message: Adding full bibliography for 1549020--1549023.cif.	1549023.cif
206774	2018-03-06	cif/ Adding structures of 1549020, 1549021, 1549022, 1549023 via cif-deposit CGI script.	1549023.cif