Crystallography Open Database

Information card for entry 4027651

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Coordinates	4027651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C166 H246 N2 O14
Calculated formula	C166 H246 N2 O14
Title of publication	Selective Amine Recognition Driven by Host-Guest Proton Transfer and Salt Bridge Formation
Authors of publication	Calogero Capici; Giuseppe Gattuso; Anna Notti; Melchiorre F. Parisi; Sebastiano Pappalardo; Giovanna Brancatelli; Silvano Geremia
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9668 - 9675
a	16.16 ± 0.003 Å
b	22.878 ± 0.005 Å
c	24.983 ± 0.005 Å
α	68.42 ± 0.03°
β	79.56 ± 0.02°
γ	89.95 ± 0.03°
Cell volume	8425 ± 4 Å³
Cell temperature	446 ± 2 K
Ambient diffraction temperature	446 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1658
Residual factor for significantly intense reflections	0.1603
Weighted residual factors for significantly intense reflections	0.3719
Weighted residual factors for all reflections included in the refinement	0.3766
Goodness-of-fit parameter for all reflections included in the refinement	1.204
Diffraction radiation wavelength	0.77491 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178455 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027651.cif
81736	2013-04-16	cif/ Adding structures of 4027651 via cif-deposit CGI script.	4027651.cif