Crystallography Open Database

Information card for entry 1506034

Preview

Coordinates	1506034.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	NS 1 pentyl calixarene + acetonitrile
Formula	C78 H85 N7 O8
Calculated formula	C78 H85 N7 O8
Title of publication	C-pentyltetra(3-pyridyl)cavitand: a versatile building block for the directed assembly of hydrogen-bonded heterodimeric capsules.
Authors of publication	Aakeröy, Christer B; Schultheiss, Nate; Desper, John
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	12
Pages of publication	2607 - 2610
a	18.3708 ± 0.0007 Å
b	18.3708 ± 0.0007 Å
c	19.8745 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	6707.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0744
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506034.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506034.cif
47941	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506032, 1506033, 1506034, 1506035 via cif-deposit CGI script.	1506034.cif