Crystallography Open Database

Information card for entry 7233605

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Structure parameters

Formula	C38 H27 Cl3 F2 N2
Calculated formula	C38 H27 Cl3 F2 N2
SMILES	c1(ccc(cc1)C1(c2ccc(cc2)N)c2cc(c3ccc(cc3)F)ccc2c2ccc(c3ccc(cc3)F)cc12)N.C(Cl)(Cl)Cl
Title of publication	Deep-blue luminescent compound that emits efficiently both in solution and solid state with considerable blue-shift upon aggregation
Authors of publication	Yiwu Liu; Yi Zhang; Xinhui Wu; Qi Lan; Chuansen Chen; Siwei Liu; Zhenguo Chi; Long Jiang; Xudong Chen; Jiarui Xu
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	1068 - 1075
a	9.3685 ± 0.0004 Å
b	12.2751 ± 0.0006 Å
c	14.8984 ± 0.0007 Å
α	79.556 ± 0.001°
β	74.457 ± 0.001°
γ	80.621 ± 0.001°
Cell volume	1611.43 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.069
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
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.	7233605.cif
217913	2019-09-02	cif/ Adding structures of 7233605 via cif-deposit CGI script.	7233605.cif