Crystallography Open Database

Information card for entry 7243144

Preview

Coordinates	7243144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H54 F6 Fe N O8 P
Calculated formula	C43 H54 F6 Fe N O8 P
SMILES	[Fe]12345678([c]9(C[NH2+]Cc%10ccc(C)cc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[P](F)(F)(F)(F)(F)[F-].O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2
Title of publication	Further investigations of the crystal-to-crystal phase transition of a [2]pseudorotaxane composed of ferrocene-terminated dialkylammonium and dibenzo[24]crown-8-ether
Authors of publication	Suzaki, Yuji; Fukuchi, Yugo; Tadami, Hiroko; Koizumi, Take-aki; Osakada, Kohtaro; Ide, Tomohito; Horie, Masaki; Hoshino, Norihisa; Akutagawa, Tomoyuki
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	34
Pages of publication	5944 - 5952
a	10.1785 ± 0.0005 Å
b	11.0668 ± 0.001 Å
c	19.4314 ± 0.0009 Å
α	86.883 ± 0.009°
β	77.412 ± 0.007°
γ	88.969 ± 0.01°
Cell volume	2133 ± 0.2 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 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 significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.1987
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268679 (current)	2021-09-06	cif/ Updating files of 7243143, 7243144, 7243145, 7243146, 7243147, 7243148, 7243149, 7243150, 7243151, 7243152, 7243153 Original log message: Adding full bibliography for 7243143--7243153.cif.	7243144.cif
267314	2021-07-07	cif/ Adding structures of 7243143, 7243144, 7243145, 7243146, 7243147, 7243148, 7243149, 7243150, 7243151, 7243152, 7243153 via cif-deposit CGI script.	7243144.cif