Crystallography Open Database

Information card for entry 1515622

Preview

Coordinates	1515622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H178 N28 O22
Calculated formula	C114 H178 N28 O22
SMILES	O=C1NCCN2CCNC(=O)c3nc(C(=O)NCCN(CCNC(=O)c4nc1ccc4)CCNC(=O)c1nc(C(=O)NCCN4CCNC(=O)c5nc(ccc5)C(=O)NCCN(CCNC(=O)c5nc(ccc5)C(=O)NCC4)CCNC(=O)c4nc(C(=O)NCC2)ccc4)ccc1)ccc3.O=C([O-])c1ccc(C(=O)[O-])cc1.O.O.O.O.O.O.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC.N#CC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC.N#CC
Title of publication	Tunable, shape-shifting capsule for dicarboxylates
Authors of publication	Wang, Qi-Qiang; Day, Victor W.; Bowman-James, Kristin
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	9
Pages of publication	1735
a	13.477 ± 0.004 Å
b	15.019 ± 0.004 Å
c	17.319 ± 0.005 Å
α	98.171 ± 0.005°
β	109.671 ± 0.004°
γ	102.737 ± 0.005°
Cell volume	3129.2 ± 1.5 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	0.0757
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515622.cif
111886	2014-04-28	cif/ Adding structures of 1515621, 1515622, 1515623 via cif-deposit CGI script.	1515622.cif