Crystallography Open Database

Information card for entry 7246526

Preview

Coordinates	7246526.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phthalonitrile
Formula	C10 H4 Br4 N2
Calculated formula	C10 H4 Br4 N2
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	7.9676 ± 0.0007 Å
b	8.5676 ± 0.0007 Å
c	9.6639 ± 0.0008 Å
α	90°
β	105.119 ± 0.005°
γ	90°
Cell volume	636.85 ± 0.09 Å³
Cell temperature	176 ± 2 K
Ambient diffraction temperature	176 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7246526.html