Crystallography Open Database

Information card for entry 1554034

Preview

Coordinates	1554034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 Br2 N4 O4 S
Calculated formula	C6 Br2 N4 O4 S
SMILES	c1(c(c(c(c2c1nsn2)Br)N(=O)=O)N(=O)=O)Br
Title of publication	Halogen Bonding and Chalcogen Bonding in 4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole.
Authors of publication	Pavan, Mysore S.; Jana, Ajay Kumar; Natarajan, S.; Guru Row, Tayur N.
Journal of publication	The journal of physical chemistry. B
Year of publication	2015
Journal volume	119
Journal issue	34
Pages of publication	11382 - 11390
a	6.57487 ± 0.00008 Å
b	10.21418 ± 0.00012 Å
c	15.22634 ± 0.00017 Å
α	90°
β	90°
γ	90°
Cell volume	1022.55 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
236469 (current)	2019-11-24	cif/ Adding structures of 1554034 via cif-deposit CGI script.	1554034.cif