Crystallography Open Database

Information card for entry 4113217

Preview

Coordinates	4113217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H76 Cl N5 O17
Calculated formula	C64 H76 Cl N5 O17
Title of publication	Anion-Templated Assembly of a [2]Catenane
Authors of publication	Mark R. Sambrook; Paul D. Beer; James A. Wisner; Rowena L. Paul; Andrew R. Cowley
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	15364 - 15365
a	10.9113 ± 0.0002 Å
b	17.3319 ± 0.0002 Å
c	19.6884 ± 0.0004 Å
α	64.4415 ± 0.0005°
β	90.0332 ± 0.0006°
γ	78.416 ± 0.0011°
Cell volume	3274.52 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1821
Residual factor for significantly intense reflections	0.1082
Weighted residual factors for all reflections	0.1448
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.0644
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
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.	4113217.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113217.cif
65639	2012-09-05	cif/ Adding structures of 4113217 via cif-deposit CGI script.	4113217.cif