Crystallography Open Database

Information card for entry 1557386

Preview

Coordinates	1557386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H12 Br F6 N
Calculated formula	C23 H12 Br F6 N
SMILES	Brc1ccc(cc1)/C(=C/c1ccc(cc1)c1cc(C(F)(F)F)cc(c1)C(F)(F)F)C#N
Title of publication	Direct micro-scale monitoring of molecular aggregation, its growth and diffusion via aggregation-induced emission.
Authors of publication	Jyothi, Mane; Annadhasan, Mari; Vinay Pradeep, Vuppu; Chandrasekar, Rajadurai
Journal of publication	Soft matter
Year of publication	2020
Journal volume	16
Journal issue	11
Pages of publication	2664 - 2668
a	15.327 ± 0.004 Å
b	9.854 ± 0.002 Å
c	28.274 ± 0.007 Å
α	90°
β	104.113 ± 0.009°
γ	90°
Cell volume	4141.4 ± 1.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1443
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1628
Weighted residual factors for all reflections included in the refinement	0.1931
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
250382 (current)	2020-04-05	cif/ Updating files of 1557386 Original log message: Adding full bibliography for 1557386.cif.	1557386.cif
248484	2020-02-27	cif/ Adding structures of 1557386 via cif-deposit CGI script.	1557386.cif