Crystallography Open Database

Information card for entry 2300494

Preview

Coordinates	2300494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Br2 N
Calculated formula	C16 H13 Br2 N
SMILES	BrCc1c2nc3c(CBr)cccc3c(c2ccc1)C
Title of publication	Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination
Authors of publication	Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar
Journal of publication	Journal of Applied Crystallography
Year of publication	2015
Journal volume	48
Journal issue	1
a	9.599 ± 0.002 Å
b	8.378 ± 0.002 Å
c	17.194 ± 0.003 Å
α	90°
β	97.32 ± 0.02°
γ	90°
Cell volume	1371.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0211
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0535
Weighted residual factors for all reflections included in the refinement	0.0541
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
176809 (current)	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2300494.cif
128857	2014-12-20	cif/ hkl/ Adding structures of 2300485, 2300486, 2300487, 2300488, 2300489, 2300490, 2300491, 2300492, 2300493, 2300494, 2300495, 2300496 via cif-deposit CGI script.	2300494.cif