Crystallography Open Database

Information card for entry 1503384

Preview

Coordinates	1503384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H96 F30 N8 O10
Calculated formula	C90 H96 F30 N8 O10
SMILES	Fc1c(C(=O)NCc2c(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)c(c(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)c(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)c2CNC(=O)c2c(F)c(F)c(F)c(F)c2F)CNC(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.[O-]C(=O)C.O=C([O-])C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Bistripodand amide host for compartmental recognition of multiple oxyanions.
Authors of publication	Arunachalam, M.; Ghosh, Pradyut
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	328 - 331
a	13.2436 ± 0.0019 Å
b	13.671 ± 0.0019 Å
c	14.757 ± 0.002 Å
α	92.621 ± 0.004°
β	111.618 ± 0.004°
γ	103.739 ± 0.004°
Cell volume	2386.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1503384.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503384.cif
37257	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503383, 1503384 via cif-deposit CGI script.	1503384.cif