Crystallography Open Database

Information card for entry 1559978

Preview

Coordinates	1559978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 N2 S2
Calculated formula	C30 H36 N2 S2
SMILES	s1c(ncc1c1ccc(cc1)CCCCCC)c1sc(cn1)c1ccc(cc1)CCCCCC
Title of publication	N-Oxide S‒O chalcogen bonding in conjugated materials
Authors of publication	Sinclair, Geoffrey S.; Claridge, Robert C. M.; Kukor, Andrew J.; Hopkins, W. Scott; Schipper, Derek J.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	6
Pages of publication	2304 - 2312
a	7.0096 ± 0.0004 Å
b	11.6756 ± 0.0006 Å
c	17.1032 ± 0.0009 Å
α	96.573 ± 0.002°
β	98.931 ± 0.002°
γ	99.536 ± 0.002°
Cell volume	1349.48 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1351
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.316
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
262543 (current)	2021-03-05	cif/ Updating files of 1559978, 1559979 Original log message: Adding full bibliography for 1559978--1559979.cif.	1559978.cif
260840	2021-01-08	cif/ Adding structures of 1559978, 1559979 via cif-deposit CGI script.	1559978.cif