Crystallography Open Database

Information card for entry 7134169

Preview

Coordinates	7134169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76.79 H81.59 Cl2.59 N5 O16
Calculated formula	C76.794 H81.588 Cl2.588 N5 O16
Title of publication	A photoswitchable [2]catenane receptor.
Authors of publication	de Jong, Jorn; Siegler, Maxime A.; Wezenberg, Sander J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	12
Pages of publication	2548 - 2551
a	14.9514 ± 0.0004 Å
b	16.3606 ± 0.0007 Å
c	17.5556 ± 0.0007 Å
α	80.287 ± 0.003°
β	65.353 ± 0.003°
γ	69.019 ± 0.003°
Cell volume	3643.4 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.0757
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298078 (current)	2025-03-04	cif/ Updating files of 7134169 Original log message: Adding full bibliography for 7134169.cif.	7134169.cif
297328	2025-01-16	cif/ Adding structures of 7134169 via cif-deposit CGI script.	7134169.cif