Crystallography Open Database

Information card for entry 1570142

Preview

Coordinates	1570142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 B2 I2 N4
Calculated formula	C6 H8 B2 I2 N4
SMILES	I[BH]1n2[n](ccc2)[BH](I)n2[n]1ccc2
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	7.6116 ± 0.0005 Å
b	7.7121 ± 0.0007 Å
c	10.8808 ± 0.0007 Å
α	102.544 ± 0.007°
β	91.351 ± 0.005°
γ	112.43 ± 0.007°
Cell volume	572.28 ± 0.08 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
288727 (current)	2024-01-06	cif/ Updating files of 1570141, 1570142, 1570143, 1570144 Original log message: Adding full bibliography for 1570141--1570144.cif.	1570142.cif
287006	2023-10-18	cif/ Adding structures of 1570141, 1570142, 1570143, 1570144 via cif-deposit CGI script.	1570142.cif