Crystallography Open Database

Information card for entry 1550933

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Structure parameters

Formula	C55 H63 B F4 N2 O9 S2
Calculated formula	C55 H63 B F4 N2 O9 S2
SMILES	s1c2c(c(c1C)c1[nH+]c([nH]c1c1c3ccccc3sc1C)c1ccccc1)cccc2.[B](F)(F)(F)[F-].O1c2ccccc2OCCOCCOCCOc2ccccc2OCCOCCOCC1.O(CC)CC
Title of publication	Threading-gated photochromism in [2]pseudorotaxanes
Authors of publication	Baggi, Giorgio; Casimiro, Lorenzo; Baroncini, Massimo; Silvi, Serena; Credi, Alberto; Loeb, Stephen J.
Journal of publication	Chemical Science
Year of publication	2019
a	13.2818 ± 0.0006 Å
b	19.8213 ± 0.0008 Å
c	20.1065 ± 0.0009 Å
α	90°
β	93.248 ± 0.002°
γ	90°
Cell volume	5284.8 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.21 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.11
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.2057
Weighted residual factors for all reflections included in the refinement	0.2252
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550933.cif
214727	2019-04-24	cif/ Adding structures of 1550931, 1550932, 1550933 via cif-deposit CGI script.	1550933.cif