Crystallography Open Database

Information card for entry 1550878

Preview

Coordinates	1550878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C161 H153 N3 O6
Calculated formula	C161 H153 N3 O6
SMILES	O=C1N(C(CCCCC)CCCCC)C(=O)c2c3c1cc1c4c3c3c(c2)c2c(cc(cc2)C(C)(C)C)c2c3c3c5c(C67C(c8cc9c%10c(c%11cc%12C(=O)N(C(CCCCC)CCCCC)C(=O)c%13c%12c%12c%11c9c9c8c7cc7c9c%12c(c%13)c8c7cc(cc8)C(C)(C)C)ccc(c%10)C(C)(C)C)(c5cc(c43)c3c1ccc(c3)C(C)(C)C)c1c3c6cc4c5c(c6cc7C(=O)N(C(CCCCC)CCCCC)C(=O)c8c7c7c6c4c3c3c7c(c8)c4c(c3c1)cc(cc4)C(C)(C)C)ccc(c5)C(C)(C)C)c2
Title of publication	Triperyleno[3,3,3]propellane triimides: Achieving a New Generation of Quasi-D3h Symmetric Nanostructures in Organic Electronics
Authors of publication	Lv, Lingling; Roberts, Josiah; Xiao, Chengyi; Jia, Zhenmei; Jiang, Wei; Zhang , Guowei; Risko, Chad; Zhang, Lei
Journal of publication	Chemical Science
Year of publication	2019
a	18.204 ± 0.004 Å
b	24.592 ± 0.005 Å
c	36.283 ± 0.007 Å
α	90°
β	89.882 ± 0.004°
γ	90°
Cell volume	16243 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.151
Residual factor for significantly intense reflections	0.1194
Weighted residual factors for significantly intense reflections	0.3122
Weighted residual factors for all reflections included in the refinement	0.3459
Goodness-of-fit parameter for all reflections included in the refinement	1.382
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
214618 (current)	2019-04-13	cif/ Adding structures of 1550878 via cif-deposit CGI script.	1550878.cif