Crystallography Open Database

Information card for entry 1505836

Preview

Coordinates	1505836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H88 F12 N2 O7 P2
Calculated formula	C67 H88 F12 N2 O7 P2
Title of publication	[3]Pseudorotaxane-like complexes formed between bipyridinium dications and bis-p-xylyl[26]crown-6.
Authors of publication	Cheng, Pin-Nan; Lin, Chi-Feng; Liu, Yi-Huang; Lai, Chien-Chen; Peng, Shie-Ming; Chiu, Sheng-Hsien
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	3
Pages of publication	435 - 438
a	13.6759 ± 0.0003 Å
b	15.5595 ± 0.0003 Å
c	17.7584 ± 0.0004 Å
α	92 ± 0.001°
β	91.004 ± 0.0012°
γ	110.722 ± 0.0011°
Cell volume	3530.4 ± 0.13 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1853
Residual factor for significantly intense reflections	0.1145
Weighted residual factors for significantly intense reflections	0.3132
Weighted residual factors for all reflections included in the refinement	0.3903
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505836.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505836.cif
47778	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505836 via cif-deposit CGI script.	1505836.cif