Crystallography Open Database

Information card for entry 4027653

Preview

Coordinates	4027653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H143 F12 N O11
Calculated formula	C93 H139.7 F12 N O11
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	21.68 ± 0.01 Å
b	19.1 ± 0.02 Å
c	24.02 ± 0.01 Å
α	90°
β	107.42 ± 0.02°
γ	90°
Cell volume	9490 ± 12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0894
Residual factor for significantly intense reflections	0.0833
Weighted residual factors for significantly intense reflections	0.2342
Weighted residual factors for all reflections included in the refinement	0.2406
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.8 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.	4027653.cif
81738	2013-04-16	cif/ Adding structures of 4027653 via cif-deposit CGI script.	4027653.cif