Crystallography Open Database

Information card for entry 1551390

Preview

Coordinates	1551390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H65 N5
Calculated formula	C65 H65 N5
SMILES	N#C/C1=C\c2cc(/C(=C/c3cc(/C(=C/c4cc(/C(=C/c5cc(/C(=C/c6cc1cc(c6)C(C)(C)C)C#N)cc(c5)C(C)(C)C)C#N)cc(c4)C(C)(C)C)C#N)cc(c3)C(C)(C)C)C#N)cc(c2)C(C)(C)C
Title of publication	A pentagonal cyanostar macrocycle with cyanostilbene CH donors binds anions and forms dialkylphosphate [3]rotaxanes
Authors of publication	Semin Lee; Chun-Hsing Chen; Amar H. Flood
Journal of publication	Nature Chemistry
Year of publication	2013
Journal volume	5
Pages of publication	704 - 710
a	13.52 ± 0.002 Å
b	14.217 ± 0.002 Å
c	17.557 ± 0.003 Å
α	103.495 ± 0.002°
β	103.098 ± 0.002°
γ	102.405 ± 0.003°
Cell volume	3065.8 ± 0.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1665
Residual factor for significantly intense reflections	0.113
Weighted residual factors for all reflections	0.4339
Weighted residual factors for significantly intense reflections	0.3528
Weighted residual factors for all reflections included in the refinement	0.4339
Goodness-of-fit parameter for all reflections included in the refinement	0.9949
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
215919 (current)	2019-06-13	cif/ Adding structures of 1551390 via cif-deposit CGI script.	1551390.cif