Crystallography Open Database

Information card for entry 7058506

Preview

Coordinates	7058506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 N2 O S
Calculated formula	C22 H14 N2 O S
Title of publication	Mechanistic and thermodynamic aspects of a pyrene-based fluorescent probe to detect picric acid
Authors of publication	Kundu, Bidyut Kumar; Pragti, Pragti; Reena, Reena; Mobin, Shaikh M.; Mukhopadhyay, Suman
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	29
Pages of publication	11483
a	13.6604 ± 0.0004 Å
b	10.0147 ± 0.0003 Å
c	12.6251 ± 0.0003 Å
α	90°
β	99.643 ± 0.003°
γ	90°
Cell volume	1702.77 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1423
Residual factor for significantly intense reflections	0.0849
Weighted residual factors for significantly intense reflections	0.2467
Weighted residual factors for all reflections included in the refinement	0.3153
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
224671 (current)	2019-11-08	cif/ Updating files of 7058506 Original log message: Adding full bibliography for 7058506.cif.	7058506.cif
216134	2019-06-20	cif/ Adding structures of 7058506 via cif-deposit CGI script.	7058506.cif