Crystallography Open Database

Information card for entry 7220500

7220499 << 7220500 >> 7220501

Preview

Coordinates	7220500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H48 N4 O3 S3
Calculated formula	C40 H48 N4 O3 S3
Title of publication	Tuning Optoelectronic Properties of core-Substituted Naphthalene Diimides by the Selective Conversion of Imides to Monothioimides
Authors of publication	Sauve, Genevieve; Etheridge, Forrest S.; Fernando, Roshan; Golen, James A.; Rheingold, Arnold L.
Journal of publication	RSC Adv.
Year of publication	2015
a	17.309 ± 0.002 Å
b	7.7202 ± 0.001 Å
c	28.054 ± 0.003 Å
α	90°
β	95.289 ± 0.008°
γ	90°
Cell volume	3732.9 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.2125
Residual factor for significantly intense reflections	0.1395
Weighted residual factors for significantly intense reflections	0.3851
Weighted residual factors for all reflections included in the refinement	0.4231
Goodness-of-fit parameter for all reflections included in the refinement	1.555
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220500.cif
137030	2015-05-20	cif/ Adding structures of 7220500 via cif-deposit CGI script.	7220500.cif