Crystallography Open Database

Information card for entry 4109273

Preview

Coordinates	4109273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H62 N10 O8
Calculated formula	C60 H62 N10 O8
Title of publication	Solid-State Self-Assembly of a Calix[4]pyrrole-Resorcinarene Hybrid into a Hexameric Cage
Authors of publication	Guzmán Gil-Ramírez; Jordi Benet-Buchholz; Eduardo C. Escudero-Adán; Pablo Ballester
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3820 - 3821
a	11.199 ± 0.003 Å
b	13.974 ± 0.003 Å
c	18.51 ± 0.004 Å
α	90.295 ± 0.006°
β	105.525 ± 0.006°
γ	101.093 ± 0.006°
Cell volume	2734 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1595
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.2321
Weighted residual factors for all reflections included in the refinement	0.277
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178838 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92.	4109273.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109273.cif
58037	2012-05-23	cif/ Adding structures of 4109273 via cif-deposit CGI script.	4109273.cif