Crystallography Open Database

Information card for entry 1512361

Preview

Coordinates	1512361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H57 F12 N3 O14 P2
Calculated formula	C51 H57 F12 N3 O14 P2
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C1OCc2cc3OCCOCCOCCOCCOc4cc(cc(OCCOCCOCCOCCOc(c3)c2)c4)COC(=O)c2cncc1c2.[n+]12cccc3c1c1[n+](cccc1cc3)CC2
Title of publication	Three Protocols for the Formation of a [3]Pseudorotaxane via Orthogonal Cryptand-Based Host-Guest Recognition and Coordination-Driven Self-Assembly.
Authors of publication	Li, Jinying; Wei, Peifa; Wu, Xiujuan; Xue, Min; Yan, Xuzhou
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	19
Pages of publication	4984 - 4987
a	21.3728 ± 0.0011 Å
b	10.8964 ± 0.0006 Å
c	25.8063 ± 0.0016 Å
α	90°
β	90.764 ± 0.005°
γ	90°
Cell volume	6009.4 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.1272
Residual factor for significantly intense reflections	0.0918
Weighted residual factors for significantly intense reflections	0.2672
Weighted residual factors for all reflections included in the refinement	0.2939
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
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.	1512361.cif
89135	2013-10-09	cif/ Adding structures of 1512361 via cif-deposit CGI script.	1512361.cif