Crystallography Open Database

Information card for entry 4513743

Preview

Coordinates	4513743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Br N3
Calculated formula	C18 H14 Br N3
SMILES	Brc1cc2C(C#N)(C(c3ccccc3)CN(c2cc1)C)C#N
Title of publication	Brønsted Acid Cocatalysis in Copper(I)-Photocatalyzed α-Amino C‒H Bond Functionalization
Authors of publication	Nicholls, Thomas P.; Constable, Grace E.; Robertson, Johnathon C.; Gardiner, Michael G.; Bissember, Alex C.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	1
Pages of publication	451
a	8.6369 ± 0.0003 Å
b	26.751 ± 0.0008 Å
c	6.9978 ± 0.0002 Å
α	90°
β	106.79 ± 0.001°
γ	90°
Cell volume	1547.89 ± 0.08 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.023
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175758 (current)	2016-02-04	cif/ Updating files of 4513736, 4513737, 4513738, 4513739, 4513740, 4513741, 4513742, 4513743, 4513744, 4513745, 4513746 Original log message: Adding full bibliography for 4513736--4513746.cif.	4513743.cif
171782	2016-01-01	cif/ Adding structures of 4513743 via cif-deposit CGI script.	4513743.cif