Crystallography Open Database

Information card for entry 7113017

Preview

Coordinates	7113017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H116 N6 O18
Calculated formula	C116 H116 N6 O18
SMILES	C(=O)(c1ccc(C23CC4(c5ccc(C(=O)O)cc5)CC(c5ccc(C(=O)O)cc5)(C3)CC(C2)C4)cc1)O.n1ccc(cc1)c1ccc(c2ccncc2)cc1.OC.n1ccc(cc1)c1ccc(c2ccncc2)cc1.n1ccc(cc1)c1ccc(c2ccncc2)cc1.OC.OC.C(=O)(c1ccc(cc1)C12CC3(c4ccc(C(=O)O)cc4)CC(c4ccc(C(=O)O)cc4)(C1)CC(C2)C3)O.OC.OC.OC
Title of publication	Design and construction of an organic crystal with a novel interpenetrated n-Borromean linked topology.
Authors of publication	Men, Yong-Biao; Sun, Junliang; Huang, Zhi-Tang; Zheng, Qi-Yu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	34
Pages of publication	6299 - 6301
a	19.264 ± 0.003 Å
b	19.264 ± 0.003 Å
c	23.188 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	7452 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.081
Weighted residual factors for significantly intense reflections	0.2037
Weighted residual factors for all reflections included in the refinement	0.208
Goodness-of-fit parameter for all reflections included in the refinement	1.196
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113017.cif
112206	2014-04-30	cif/ Adding structures of 7113017 via cif-deposit CGI script.	7113017.cif