Crystallography Open Database

Information card for entry 2022676

2022675 << 2022676 >> 2022677

Preview

Coordinates	2022676.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,3-Dibromo-5-nitrobenzene
Formula	C6 H3 Br2 N O2
Calculated formula	C6 H3 Br2 N O2
SMILES	Brc1cc(N(=O)=O)cc(c1)Br
Title of publication	A structural and computational comparison of close contacts and related intermolecular energies of interaction in the structures of 1,3-diiodo-5-nitrobenzene, 1,3-dibromo-5-nitrobenzene, and 1,3-dichloro-5-nitrobenzene
Authors of publication	Bosch, Eric; Bowling, Nathan P.; Speetzen, Erin D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	10
Pages of publication	552 - 558
a	3.9721 ± 0.0007 Å
b	14.164 ± 0.002 Å
c	6.7971 ± 0.0011 Å
α	90°
β	96.486 ± 0.002°
γ	90°
Cell volume	379.96 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
279112 (current)	2022-11-08	cif/ Updating files of 2022675, 2022676, 2022677 Original log message: Adding full bibliography for 2022675--2022677.cif.	2022676.cif
278148	2022-09-24	cif/ hkl/ Adding structures of 2022675, 2022676, 2022677 via cif-deposit CGI script.	2022676.cif