Crystallography Open Database

Information card for entry 1570701

Preview

Coordinates	1570701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H19 B
Calculated formula	C34 H19 B
SMILES	c1cccc2cc3c4c(ccc3)c3c5c(ccc3)c3c6c(ccc3)cc3ccccc3c6B5c4c12
Title of publication	A highly fluorescent bora[6]helicene exhibiting circularly polarized light emission.
Authors of publication	Schnitzlein, Matthias; Shoyama, Kazutaka; Würthner, Frank
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	8
Pages of publication	2984 - 2989
a	20.652 ± 0.0017 Å
b	4.902 ± 0.0014 Å
c	21.645 ± 0.0014 Å
α	90°
β	109.11 ± 0.011°
γ	90°
Cell volume	2070.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.2748
Weighted residual factors for all reflections included in the refinement	0.2818
Goodness-of-fit parameter for all reflections included in the refinement	1.164
Diffraction radiation wavelength	0.61992 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290114 (current)	2024-03-04	cif/ Updating files of 1570701, 1570702, 1570703 Original log message: Adding full bibliography for 1570701--1570703.cif.	1570701.cif
288704	2024-01-06	cif/ Adding structures of 1570701, 1570702, 1570703 via cif-deposit CGI script.	1570701.cif