Crystallography Open Database

Information card for entry 7106299

Preview

Coordinates	7106299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H84 F N11 O18
Calculated formula	C55 H84 F N11 O18
SMILES	N(CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)(CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)CCNC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O.[F-].[N+](CCCC)(CCCC)(CCCC)CCCC.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	A selective fluoride encapsulated neutral tripodal receptor capsule: solvatochromism and solvatomorphism
Authors of publication	Sandeep Kumar Dey Gopal Das
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	4983
a	10.0221 ± 0.0009 Å
b	33.279 ± 0.003 Å
c	19.4872 ± 0.0016 Å
α	90°
β	90.12 ± 0.02°
γ	90°
Cell volume	6499.5 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.2386
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.1677
Weighted residual factors for all reflections included in the refinement	0.1919
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
180166 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/62.	7106299.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7106299.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106299.cif
18091	2011-04-21	../uploads/cif-deposit/cod/cif Adding structures of 7106296, 7106297, 7106298, 7106299 via cif-deposit CGI script.	7106299.cif