Crystallography Open Database

Information card for entry 1550264

Preview

Coordinates	1550264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C113 H118 N4 O9
Calculated formula	C113 H118 N4 O9
SMILES	O(C)c1ccccc1.O=C1N(C(=O)c2cc3c4c5c(cc6c7c5c(c5c4c2c1cc5)ccc7C(=O)N(C6=O)C(CCCCC)CCCCC)c1c3c2c3c4c5c6c7c(cc8c9c7c(c7c6c6c(c5)C(=O)N(C(=O)c6cc7)C(CCCCC)CCCCC)ccc9C(=O)N(C8=O)C(CCCCC)CCCCC)c4ccc3ccc2cc1)C(CCCCC)CCCCC
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	15.2191 ± 0.0005 Å
b	16.2207 ± 0.0006 Å
c	19.6692 ± 0.0008 Å
α	75.736 ± 0.003°
β	74.285 ± 0.003°
γ	76.47 ± 0.003°
Cell volume	4456.7 ± 0.3 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1349
Residual factor for significantly intense reflections	0.0947
Weighted residual factors for significantly intense reflections	0.2589
Weighted residual factors for all reflections included in the refinement	0.3043
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1550264.cif