Crystallography Open Database

Information card for entry 1565974

Preview

Coordinates	1565974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 B N
Calculated formula	C34 H30 B N
SMILES	N1B(c2c(c3c4c(ccc13)cccc4)c1c(cc2)C(c2c1cccc2)(C)C)c1c(cc(cc1C)C)C
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	12.0461 ± 0.0006 Å
b	17.1985 ± 0.0005 Å
c	13.07 ± 0.0006 Å
α	90°
β	109.463 ± 0.005°
γ	90°
Cell volume	2553 ± 0.2 Å³
Cell temperature	120.1 ± 0.4 K
Ambient diffraction temperature	120.1 ± 0.4 K
Number of distinct elements	4
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	0.1324
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	1565974.cif
272011	2022-01-13	cif/ Adding structures of 1565972, 1565973, 1565974 via cif-deposit CGI script.	1565974.cif