Crystallography Open Database

Information card for entry 1550263

Preview

Coordinates	1550263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C123 H135 F3 N4 O10
Calculated formula	C123 H135 F3 N4 O10
SMILES	c12c3cc4c5c1c(ccc5C(=O)N(C4=O)C(CCCCC)CCCCC)c1c4c2c(cc2c4c(cc1)C(=O)N(C2=O)C(CCCCC)CCCCC)c1c3ccc2c(c(c3ccc4c5c6c7c(cc8c9c7c(ccc9C(=O)N(C8=O)C(CCCCC)CCCCC)c7c6c6c(c5)C(=O)N(C(=O)c6cc7)C(CCCCC)CCCCC)c4c3c12)OCCCCC)OCCCCC.C(F)(F)(F)c1ccccc1
Title of publication	Defying strain in the synthesis of an electroactive bilayer helicene
Authors of publication	Milton, Margarita; Schuster, Nathaniel J.; Paley, Daniel W.; Hernández Sánchez, Raúl; Ng, Fay; Steigerwald, Michael L.; Nuckolls, Colin
Journal of publication	Chemical Science
Year of publication	2019
a	16.011 ± 0.003 Å
b	17.232 ± 0.003 Å
c	19.864 ± 0.003 Å
α	68.468 ± 0.015°
β	77.568 ± 0.014°
γ	82.152 ± 0.013°
Cell volume	4968.5 ± 1.6 Å³
Cell temperature	99.8 ± 0.5 K
Ambient diffraction temperature	99.8 ± 0.5 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1781
Residual factor for significantly intense reflections	0.096
Weighted residual factors for significantly intense reflections	0.2316
Weighted residual factors for all reflections included in the refinement	0.2985
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
212078 (current)	2018-11-21	cif/ Adding structures of 1550263, 1550264 via cif-deposit CGI script.	1550263.cif