Crystallography Open Database

Information card for entry 4028083

Preview

Coordinates	4028083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H56.5 N2 O4.25 S2
Calculated formula	C53 H56.5 N2 O4.25 S2
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	15.0385 ± 0.0004 Å
b	15.1515 ± 0.0004 Å
c	20.2535 ± 0.0005 Å
α	97.366 ± 0.001°
β	101.544 ± 0.001°
γ	100.972 ± 0.001°
Cell volume	4372 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0627
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
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.	4028083.cif
94134	2014-01-21	cif/ Adding structures of 4028083 via cif-deposit CGI script.	4028083.cif