Crystallography Open Database

Information card for entry 1561874

Preview

Coordinates	1561874.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	NTB2
Formula	C13 H9 Br2 N O S
Calculated formula	C13 H9 Br2 N O S
SMILES	c12ccccc1c1c(c(c2OCC)Br)sc(n1)Br
Title of publication	Atom-Efficient Halogen‒Halogen Interactions Assist One-, Two-, and Three-Dimensional Molecular Zippers
Authors of publication	John, Athira T.; Narayanasamy, Akshaya; George, Deepu; Hariharan, Mahesh
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2021
a	4.0327 ± 0.0018 Å
b	9.774 ± 0.005 Å
c	16.841 ± 0.008 Å
α	104.639 ± 0.013°
β	91.864 ± 0.013°
γ	95.118 ± 0.014°
Cell volume	638.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1265
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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