Crystallography Open Database

Information card for entry 1570141

Preview

Coordinates	1570141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H23 B2 I2 N5
Calculated formula	C12 H23 B2 I2 N5
SMILES	I[BH]1[n]2n(ccc2)[BH]([n]2n1ccc2)[N](CC)(CC)CC.[I-]
Title of publication	Borylation directed borylation of <i>N</i>-alkyl anilines using iodine activated pyrazaboles.
Authors of publication	Millet, C. R. P.; Noone, E.; Schellbach, A. V.; Pahl, J.; Łosiewicz, J; Nichol, G. S.; Ingleson, M. J.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	43
Pages of publication	12041 - 12048
a	10.2464 ± 0.0016 Å
b	14.259 ± 0.002 Å
c	13.0316 ± 0.0019 Å
α	90°
β	103.321 ± 0.004°
γ	90°
Cell volume	1852.7 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1085
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.2051
Weighted residual factors for all reflections included in the refinement	0.2213
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.0402 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288727 (current)	2024-01-06	cif/ Updating files of 1570141, 1570142, 1570143, 1570144 Original log message: Adding full bibliography for 1570141--1570144.cif.	1570141.cif
287006	2023-10-18	cif/ Adding structures of 1570141, 1570142, 1570143, 1570144 via cif-deposit CGI script.	1570141.cif