Crystallography Open Database

Information card for entry 1568669

Preview

Coordinates	1568669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 B Br2 N
Calculated formula	C12 H18 B Br2 N
SMILES	Br[B]1(Br)[N](CC(c2c1cccc2)(C)C)(C)C
Title of publication	Amides as modifiable directing groups in electrophilic borylation.
Authors of publication	Iqbal, Saqib A.; Uzelac, Marina; Nawaz, Ismat; Wang, Zhongxing; Jones, T. Harri; Yuan, Kang; Millet, Clement R. P.; Nichol, Gary S.; Chotana, Ghayoor Abbas; Ingleson, Michael J.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	14
Pages of publication	3865 - 3872
a	15.7521 ± 0.0004 Å
b	6.9607 ± 0.0001 Å
c	12.136 ± 0.0002 Å
α	90°
β	90.573 ± 0.002°
γ	90°
Cell volume	1330.59 ± 0.04 Å³
Cell temperature	120.01 ± 0.11 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
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	0.0344
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0486
Weighted residual factors for all reflections included in the refinement	0.0512
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
283178 (current)	2023-05-05	cif/ Updating files of 1568667, 1568668, 1568669, 1568670, 1568671, 1568672 Original log message: Adding full bibliography for 1568667--1568672.cif.	1568669.cif
281894	2023-03-16	cif/ Adding structures of 1568667, 1568668, 1568669, 1568670, 1568671, 1568672 via cif-deposit CGI script.	1568669.cif