Crystallography Open Database

Information card for entry 4516873

Preview

Coordinates	4516873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H6 Br N3 O4
Calculated formula	C15 H6 Br N3 O4
SMILES	Brc1c2c(c(c3c1cc(N(=O)=O)cc3)C#N)ccc(N(=O)=O)c2
Title of publication	Extending the Scope of a New Cyanation: Design and Synthesis of an Anthracene Derivative with an Exceptionally Low LUMO Level and Improved Solubility.
Authors of publication	Glöcklhofer, Florian; Morawietz, Andreas J.; Stöger, Berthold; Unterlass, Miriam M.; Fröhlich, Johannes
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	4
Pages of publication	1594 - 1600
a	7.4784 ± 0.0011 Å
b	8.6549 ± 0.0012 Å
c	20.629 ± 0.003 Å
α	90°
β	94.493 ± 0.004°
γ	90°
Cell volume	1331.1 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0446
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0392
Weighted residual factors for all reflections included in the refinement	0.042
Goodness-of-fit parameter for significantly intense reflections	1.38
Goodness-of-fit parameter for all reflections included in the refinement	1.3
Diffraction radiation probe	x-ray
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
239604 (current)	2019-11-24	cif/ Adding structures of 4516872, 4516873 via cif-deposit CGI script.	4516873.cif