Crystallography Open Database

Information card for entry 1570144

Preview

Coordinates	1570144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 B2 N6
Calculated formula	C20 H24 B2 N6
SMILES	n12[n](ccc1)[BH](n1[n](ccc1)[BH]2N(c1ccccc1)C)N(c1ccccc1)C
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	11.6629 ± 0.0009 Å
b	8.3625 ± 0.0007 Å
c	19.7736 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1928.5 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	0.6889 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.	1570144.cif
287006	2023-10-18	cif/ Adding structures of 1570141, 1570142, 1570143, 1570144 via cif-deposit CGI script.	1570144.cif