Crystallography Open Database

Information card for entry 7152469

Preview

Coordinates	7152469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C107 H119.5 F12 N7.5 O25.5 S4
Calculated formula	C107 H118.5 F12 N7.5 O25.5 S4
Title of publication	[2]Pseudorotaxanes, [2]rotaxanes and metal-organic rotaxane frameworks containing tetra-substituted dibenzo[24]crown-8 wheels.
Authors of publication	Mercer, Darren J.; Yacoub, Joe; Zhu, Kelong; Loeb, Stephanie K.; Loeb, Stephen J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	30
Pages of publication	6094 - 6104
a	16.478 ± 0.004 Å
b	17.317 ± 0.004 Å
c	22.065 ± 0.005 Å
α	78.786 ± 0.003°
β	78.864 ± 0.003°
γ	65.622 ± 0.003°
Cell volume	5580 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1636
Residual factor for significantly intense reflections	0.1114
Weighted residual factors for significantly intense reflections	0.3178
Weighted residual factors for all reflections included in the refinement	0.3647
Goodness-of-fit parameter for all reflections included in the refinement	1.291
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7152469.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152469.cif
64394	2012-08-12	cif/ Adding structures of 7152469, 7152470, 7152471, 7152472, 7152473, 7152474, 7152475 via cif-deposit CGI script.	7152469.cif