Crystallography Open Database

Information card for entry 1570703

Preview

Coordinates	1570703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H64 B N3 O4
Calculated formula	C88 H64 B N3 O4
SMILES	c1cccc2cc3c4c(ccc3)c3c5c(ccc3)c3c6c(ccc3)cc3ccccc3c6B5c4c12.O=C1N(C(=O)c2c3c1ccc1c3c(cc2)c2c3N1c1ccc4c5c1c(ccc5C(=O)N(C4=O)c1c(cccc1C(C)C)C(C)C)c3ccc2)c1c(cccc1C(C)C)C(C)C
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	26.86 ± 0.02 Å
b	14.399 ± 0.015 Å
c	16.935 ± 0.017 Å
α	90°
β	106.99 ± 0.11°
γ	90°
Cell volume	6264 ± 11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.3558
Residual factor for significantly intense reflections	0.1427
Weighted residual factors for significantly intense reflections	0.3528
Weighted residual factors for all reflections included in the refinement	0.4546
Goodness-of-fit parameter for all reflections included in the refinement	1.179
Diffraction radiation wavelength	0.6199 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.	1570703.cif
288704	2024-01-06	cif/ Adding structures of 1570701, 1570702, 1570703 via cif-deposit CGI script.	1570703.cif