Crystallography Open Database

Information card for entry 7056229

Preview

Coordinates	7056229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H93.5 Cl2 F24 N12.5 Ni2 O8 P4
Calculated formula	C66 H93.5 Cl2 F24 N12.5 Ni2 O8 P4
Title of publication	Rotaxanes composed of dibenzo-24-crown-8 and macrocyclic transition metal complexing tetraimine units
Authors of publication	Tomczyk, Karolina; Wozny, Mateusz; Domagala, Slawomir; Wieckowska, Agnieszka; Pawłowska, Joanna; Wozniak, Krzysztof; Korybut-Daszkiewicz, Bohdan
Journal of publication	New J. Chem.
Year of publication	2017
a	12.7226 ± 0.0004 Å
b	16.6566 ± 0.0006 Å
c	20.9375 ± 0.0006 Å
α	76.752 ± 0.003°
β	87.027 ± 0.003°
γ	81.031 ± 0.003°
Cell volume	4265.5 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1154
Residual factor for significantly intense reflections	0.1061
Weighted residual factors for significantly intense reflections	0.3443
Weighted residual factors for all reflections included in the refinement	0.3602
Goodness-of-fit parameter for all reflections included in the refinement	1.635
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
204135 (current)	2017-12-10	cif/7/05/ Updating space group information in entries 7054515, 7054923, 7055175, 7056228, 7056229, 7056230, 7056231, 7056491, 7056492, 7056493.	7056229.cif
196934	2017-05-24	cif/ Adding structures of 7056228, 7056229, 7056230, 7056231 via cif-deposit CGI script.	7056229.cif