Crystallography Open Database

Information card for entry 7234621

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Structure parameters

Formula	C26 H14 N4 O
Calculated formula	C26 H14 N4 O
SMILES	O=C(c1c2c(cc3ccccc13)cccc2)C.N#Cc1cc(C#N)c(cc1C#N)C#N
Title of publication	Two-component molecular cocrystals of 9-acetylanthracene with highly tunable one-/two-photon fluorescence and aggregation induced emission
Authors of publication	Shuzhen Li; Yanjun Lin; Dongpeng Yan
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	2527 - 2534
a	14.4098 ± 0.0014 Å
b	8.1627 ± 0.0006 Å
c	17.1171 ± 0.0011 Å
α	90°
β	95.71 ± 0.007°
γ	90°
Cell volume	2003.4 ± 0.3 Å³
Cell temperature	100.6 K
Ambient diffraction temperature	100.6 K
Number of distinct elements	4
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	0.0978
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7234621.cif
219356	2019-10-15	cif/ Adding structures of 7234620, 7234621, 7234622, 7234623 via cif-deposit CGI script.	7234621.cif