Crystallography Open Database

Information card for entry 7157517

Preview

Coordinates	7157517.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[5]rotaxane
Formula	C192 H224 B6 F24 N8 O48
Calculated formula	C192 H224 B6 F24 N8 O48
Title of publication	One-pot synthesis of porphyrin-based [5]rotaxanes.
Authors of publication	Martinez-Bulit, Pablo; Wilson, Benjamin H.; Loeb, Stephen J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	23
Pages of publication	4395 - 4400
a	25.0521 ± 0.0011 Å
b	25.0521 ± 0.0011 Å
c	15.1716 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	9521.8 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.2752
Residual factor for significantly intense reflections	0.1892
Weighted residual factors for significantly intense reflections	0.4626
Weighted residual factors for all reflections included in the refinement	0.5216
Goodness-of-fit parameter for all reflections included in the refinement	1.677
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257926 (current)	2020-10-06	cif/ Updating files of 7157517 Original log message: Adding full bibliography for 7157517.cif.	7157517.cif
253992	2020-07-06	cif/ Updating files of 7157517 Original log message: Adding full bibliography for 7157517.cif.	7157517.cif
252428	2020-05-28	cif/ Adding structures of 7157517 via cif-deposit CGI script.	7157517.cif