Crystallography Open Database

Information card for entry 1549782

Preview

Coordinates	1549782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 B N2
Calculated formula	C23 H19 B N2
SMILES	[n]12ccccc1Nc1c(cccc1)[B]2(c1ccccc1)c1ccccc1
Title of publication	Four-coordinate triarylborane synthesis <i>via</i> cascade B-Cl/C-B cross-metathesis and C-H bond borylation.
Authors of publication	Yang, Kai; Zhang, Guan; Song, Qiuling
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	39
Pages of publication	7666 - 7672
a	9.5765 ± 0.0011 Å
b	10.1909 ± 0.0012 Å
c	10.8774 ± 0.0016 Å
α	115.915 ± 0.013°
β	106.476 ± 0.011°
γ	90.377 ± 0.01°
Cell volume	905.1 ± 0.2 Å³
Cell temperature	294.29 ± 0.18 K
Ambient diffraction temperature	294.29 ± 0.18 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1046
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1903
Goodness-of-fit parameter for all reflections included in the refinement	1.0571
Diffraction radiation probe	x-ray
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
228701 (current)	2019-11-17	cif/ Updating files of 1549782, 1549783 Original log message: Adding full bibliography for 1549782--1549783.cif.	1549782.cif
209655	2018-08-14	cif/ Adding structures of 1549782, 1549783 via cif-deposit CGI script.	1549782.cif