Crystallography Open Database

Information card for entry 1549021

Preview

Coordinates	1549021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 N O3 S
Calculated formula	C15 H11 N O3 S
SMILES	S(=O)(=O)(c1ccccc1)/C=C1\NC(=O)c2c1cccc2
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	7.089 ± 0.008 Å
b	7.256 ± 0.008 Å
c	13.569 ± 0.015 Å
α	85.46 ± 0.03°
β	77.9 ± 0.03°
γ	70.37 ± 0.03°
Cell volume	642.8 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.119
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1751
Goodness-of-fit parameter for all reflections included in the refinement	0.812
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.	1549021.cif
206774	2018-03-06	cif/ Adding structures of 1549020, 1549021, 1549022, 1549023 via cif-deposit CGI script.	1549021.cif