Crystallography Open Database

Information card for entry 4508714

Preview

Coordinates	4508714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H4 Br N O2
Calculated formula	C6.66667 H5.33333 Br1.33333 N1.33333 O2.66667
Title of publication	Using Halogen···Halogen Interactions to Direct Noncentrosymmetric Crystal Packing in Dipolar Organic Molecules
Authors of publication	Saha, Binoy K.; Nangia, Ashwini; Nicoud, Jean-François
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	6
Pages of publication	1278
a	3.8571 ± 0.0005 Å
b	12.3235 ± 0.0015 Å
c	12.5884 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	598.36 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0275
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0589
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
179623 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/87.	4508714.cif
96880	2014-01-29	cif/ Adding structures of 4508714 via cif-deposit CGI script.	4508714.cif