Crystallography Open Database

Information card for entry 1565972

Preview

Coordinates	1565972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 B Br N
Calculated formula	C20 H13 B Br N
SMILES	BrB1Nc2ccc3c(cccc3)c2c2c3c(ccc12)cccc3
Title of publication	Enhanced N-directed electrophilic C–H borylation generates BN–[5]- and [6]helicenes with improved photophysical properties
Authors of publication	Yuan, Kang; Volland, Daniel; Kirschner, Sven; Uzelac, Marina; Nichol, Gary S.; Nowak-Król, Agnieszka; Ingleson, Michael J.
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	4
Pages of publication	1136 - 1145
a	22.958 ± 0.0007 Å
b	9.4271 ± 0.0003 Å
c	7.0146 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1518.15 ± 0.09 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
272580 (current)	2022-02-04	cif/ Updating files of 1565972, 1565973, 1565974 Original log message: Adding full bibliography for 1565972--1565974.cif.	1565972.cif
272011	2022-01-13	cif/ Adding structures of 1565972, 1565973, 1565974 via cif-deposit CGI script.	1565972.cif