Crystallography Open Database

Information card for entry 1505835

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Structure parameters

Formula	C31 H42 F6 N2 O8 P
Calculated formula	C31 H42 F6 N2 O8 P
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	13.282 ± 0.0003 Å
b	14.2815 ± 0.0003 Å
c	18.9888 ± 0.0005 Å
α	90°
β	102.049 ± 0.001°
γ	90°
Cell volume	3522.57 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1736
Residual factor for significantly intense reflections	0.1282
Weighted residual factors for significantly intense reflections	0.3755
Weighted residual factors for all reflections included in the refinement	0.4177
Goodness-of-fit parameter for all reflections included in the refinement	1.575
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505835.cif
176729	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.	1505835.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505835.cif
47777	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505835 via cif-deposit CGI script.	1505835.cif