Crystallography Open Database

Information card for entry 4513741

Preview

Coordinates	4513741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25.57 H21.14 Cl1.13 N2 O2
Calculated formula	C25.568 H21.136 Cl1.136 N2 O2
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	12.2626 ± 0.0003 Å
b	7.2788 ± 0.0002 Å
c	12.3394 ± 0.0003 Å
α	90°
β	104.51 ± 0.002°
γ	90°
Cell volume	1066.25 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4513741.cif
171780	2016-01-01	cif/ Adding structures of 4513741 via cif-deposit CGI script.	4513741.cif