Crystallography Open Database

Information card for entry 4027654

Preview

Coordinates	4027654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89.5 H126.5 F6.5 N O17.25
Calculated formula	C89.4 H120.6 F6.6 N O17.2
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	23.01 Å
b	18.23 Å
c	22 Å
α	90°
β	90°
γ	90°
Cell volume	9228.39 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0957
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.2139
Weighted residual factors for all reflections included in the refinement	0.2271
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.88561 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027654.cif
81739	2013-04-16	cif/ Adding structures of 4027654 via cif-deposit CGI script.	4027654.cif