Crystallography Open Database

Information card for entry 7246528

Preview

Coordinates	7246528.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Organic compound
Formula	C10 H4 Br4 N2
Calculated formula	C10 H4 Br4 N2
SMILES	BrC(Br)c1c(C#N)cc(C#N)c(c1)C(Br)Br
Title of publication	Engineering supramolecular helical assemblies <i>via</i> interplay between carbon(sp) tetrel and halogen bonding interactions.
Authors of publication	Dedeoglu, Burcu; Gürek, Ayşe Gül; Zorlu, Yunus; Ayhan, Mehmet Menaf
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	16
Pages of publication	11493 - 11500
a	9.7944 ± 0.0013 Å
b	9.9395 ± 0.0012 Å
c	13.1845 ± 0.0019 Å
α	90°
β	97.554 ± 0.009°
γ	90°
Cell volume	1272.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
283502 (current)	2023-05-05	cif/ Updating files of 7246526, 7246527, 7246528 Original log message: Adding full bibliography for 7246526--7246528.cif.	7246528.cif
282107	2023-03-29	cif/ Adding structures of 7246526, 7246527, 7246528 via cif-deposit CGI script.	7246528.cif