Crystallography Open Database

Information card for entry 1552282

Preview

Coordinates	1552282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 N8 O2 S2
Calculated formula	C24 H18 N8 O2 S2
SMILES	S(c1cc(c(cc1Sc1ccc(OCCN=N#N)cc1)C#N)C#N)c1ccc(OCCN=N#N)cc1
Title of publication	A stimuli responsive two component supramolecular hydrogelator with aggregation-induced emission properties.
Authors of publication	Aschmann, Dennis; Riebe, Steffen; Neumann, Thorben; Killa, Dennis; Ostwaldt, Jan-Erik; Wölper, Christoph; Schmuck, Carsten; Voskuhl, Jens
Journal of publication	Soft matter
Year of publication	2019
Journal volume	15
Journal issue	36
Pages of publication	7117 - 7121
a	8.1066 ± 0.0007 Å
b	11.4813 ± 0.001 Å
c	13.2609 ± 0.0012 Å
α	93.055 ± 0.005°
β	100.818 ± 0.005°
γ	100.577 ± 0.005°
Cell volume	1186.78 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0917
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
225357 (current)	2019-11-08	cif/ Updating files of 1552282 Original log message: Adding full bibliography for 1552282.cif.	1552282.cif
217957	2019-09-04	cif/ Adding structures of 1552282 via cif-deposit CGI script.	1552282.cif