Crystallography Open Database

Information card for entry 4027652

Preview

Coordinates	4027652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84.5 H117 Cl3 N1.25 O15
Calculated formula	C84.6 H116.9 Cl3 N1.3 O15
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	12.3541 ± 0.0002 Å
b	28.8342 ± 0.0006 Å
c	24.1281 ± 0.0007 Å
α	90°
β	96.993 ± 0.002°
γ	90°
Cell volume	8531 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0841
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.2254
Weighted residual factors for all reflections included in the refinement	0.2273
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	0.85 Å
Has coordinates	Yes
Has disorder	No
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.	4027652.cif
81737	2013-04-16	cif/ Adding structures of 4027652 via cif-deposit CGI script.	4027652.cif