Crystallography Open Database

Information card for entry 4109274

Preview

Coordinates	4109274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H62 Cl N7 O8
Calculated formula	C56.04 H62.12 Cl N7 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	16.0984 ± 0.0019 Å
b	16.0984 ± 0.0019 Å
c	20.223 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5241 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c :2
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.1486
Residual factor for significantly intense reflections	0.1344
Weighted residual factors for significantly intense reflections	0.3453
Weighted residual factors for all reflections included in the refinement	0.3678
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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.	4109274.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109274.cif
58038	2012-05-23	cif/ Adding structures of 4109274 via cif-deposit CGI script.	4109274.cif