Crystallography Open Database

Information card for entry 7057628

Preview

Coordinates	7057628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 N4 O6 S2
Calculated formula	C28 H26 N2 O6 S2
Title of publication	Design and synthesis of a new class of 2,4-thiazolidinedione based macrocycles suitable for Fe3+ sensing
Authors of publication	Sepay, Nayim; Mallik, Sumitava; Saha, Pranab C.; Mallik, Asok K.
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	18
Pages of publication	15270
a	7.3581 ± 0.0006 Å
b	11.8774 ± 0.001 Å
c	30.672 ± 0.002 Å
α	90.01 ± 0.006°
β	90.016 ± 0.006°
γ	104.434 ± 0.006°
Cell volume	2596 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 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	0.2942
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.2548
Goodness-of-fit parameter for all reflections included in the refinement	0.831
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
230474 (current)	2019-11-17	cif/ Updating files of 7057628 Original log message: Adding full bibliography for 7057628.cif.	7057628.cif
209496	2018-08-09	cif/ Adding structures of 7057628 via cif-deposit CGI script.	7057628.cif