Crystallography Open Database

Information card for entry 1547338

Preview

Structure parameters

Formula	C36 H42 Br4 N4 O8
Calculated formula	C36 H42 Br4 N4 O8
SMILES	Brc1c2[nH]c(nc2c(Br)cc1)c1ccc(c2nc3c([nH]2)c(Br)ccc3Br)cc1.O1CCOCCOCCOCCOCCOCCOCCOCC1
Title of publication	Influence of axle length on the rate and mechanism of shuttling in rigid H-shaped [2]rotaxanes
Authors of publication	Gholami, Ghazale; Zhu, Kelong; Baggi, Giorgio; Schott, Eduardo; Zarate, Ximena; Loeb, Stephen J.
Journal of publication	Chem. Sci.
Year of publication	2017
a	9.6346 ± 0.0014 Å
b	10.1658 ± 0.0015 Å
c	11.207 ± 0.0017 Å
α	68.379 ± 0.002°
β	82.74 ± 0.002°
γ	68.992 ± 0.002°
Cell volume	952.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 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	0.0438
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547338.cif
201287	2017-09-26	cif/ Adding structures of 1547337, 1547338, 1547339, 1547340 via cif-deposit CGI script.	1547338.cif