Crystallography Open Database

Information card for entry 4028084

Preview

Coordinates	4028084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H82 N2 O8 S2
Calculated formula	C74 H82 N2 O8 S2
SMILES	c1(cc2c3c(ccc4c5c(cc6c7c(ccc(c57)c1c34)C(=O)N(C6=O)Cc1c(cc(cc1)OCCCC)OCCCC)SC13CC4CC(C1)CC(C3)C4)C(=O)N(C2=O)Cc1c(cc(cc1)OCCCC)OCCCC)SC12CC3CC(C2)CC(C1)C3
Title of publication	Bis-thioether-Substituted Perylene Diimides: Structural, Electrochemical, and Spectroelectrochemical Properties
Authors of publication	Anna G. Slater; E. Stephen Davies; Stephen P. Argent; William Lewis; Alexander J. Blake; Jonathan McMaster; Neil R. Champness
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2853 - 2862
a	19.622 ± 0.001 Å
b	20.8987 ± 0.0007 Å
c	16.5571 ± 0.001 Å
α	90°
β	113.399 ± 0.006°
γ	90°
Cell volume	6231.3 ± 0.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.154
Residual factor for significantly intense reflections	0.112
Weighted residual factors for significantly intense reflections	0.255
Weighted residual factors for all reflections included in the refinement	0.281
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178459 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028084.cif
94135	2014-01-21	cif/ Adding structures of 4028084 via cif-deposit CGI script.	4028084.cif