Crystallography Open Database

Information card for entry 7243264

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Coordinates	7243264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 N4 O4
Calculated formula	C30 H26 N4 O4
SMILES	C1(C=CC(C=C1)=C(C#N)C#N)=C1N(CCN1Cc1ccc(cc1)C(=O)OC)Cc1ccc(cc1)C(=O)OC
Title of publication	Aggregation-induced emission leading to two distinct emissive species in the solid-state structure of high-dipole organic chromophores
Authors of publication	Witte, Felix; Rietsch, Philipp; Nirmalananthan-Budau, Nithiya; Weigert, Florian; Götze, Jan Phillip; Resch-Genger, Ute; Eigler, Siegfried; Paulus, Beate
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2021
a	9.4525 ± 0.0001 Å
b	11.1197 ± 0.0002 Å
c	14.5433 ± 0.0001 Å
α	97.639 ± 0.004°
β	108.409 ± 0.004°
γ	106.008 ± 0.003°
Cell volume	1352.99 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0678
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267731 (current)	2021-07-24	cif/ Adding structures of 7243264 via cif-deposit CGI script.	7243264.cif