Crystallography Open Database

Information card for entry 7047889

Preview

Coordinates	7047889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87.92 H118.26 F12 N12 Ni O30.89 P2
Calculated formula	C87.9156 H118.254 F12 N12 Ni O30.8876 P2
Title of publication	[3]rotaxanes composed of two dibenzo-24-crown-8 ether wheels and an azamacrocyclic complex.
Authors of publication	Woźny, Mateusz; Więckowska, Agnieszka; Trzybiński, Damian; Sutuła, Szymon; Domagała, Sławomir; Woźniak, Krzysztof
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	44
Pages of publication	15845 - 15856
a	11.7523 ± 0.0003 Å
b	13.4144 ± 0.0003 Å
c	16.389 ± 0.0004 Å
α	76.0271 ± 0.0019°
β	89.369 ± 0.002°
γ	81.8124 ± 0.0019°
Cell volume	2480.98 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
229285 (current)	2019-11-17	cif/ Updating files of 7047888, 7047889 Original log message: Adding full bibliography for 7047888--7047889.cif.	7047889.cif
211646	2018-10-26	cif/ Adding structures of 7047888, 7047889 via cif-deposit CGI script.	7047889.cif