Crystallography Open Database

Information card for entry 1515513

Preview

Coordinates	1515513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C136 H157 N16 O38.5
Calculated formula	C136 H157.004 N16 O38.502
Title of publication	A dual-functional tetrakis-imidazolium macrocycle for supramolecular assembly
Authors of publication	Serpell, Christopher J.; Cookson, James; Thompson, Amber L.; Beer, Paul D.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	3
Pages of publication	494
a	9.1698 ± 0.0002 Å
b	16.1629 ± 0.0003 Å
c	23.2751 ± 0.0005 Å
α	101.433 ± 0.0008°
β	93.1531 ± 0.0008°
γ	105.604 ± 0.0009°
Cell volume	3235.03 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0833
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for all reflections	0.1551
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	0.9619
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515513.cif
111843	2014-04-28	cif/ Adding structures of 1515503, 1515504, 1515505, 1515506, 1515507, 1515508, 1515509, 1515510, 1515511, 1515512, 1515513, 1515514, 1515515, 1515516 via cif-deposit CGI script.	1515513.cif