Crystallography Open Database

Information card for entry 7214684

Preview

Coordinates	7214684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H80 N26 O28
Calculated formula	C54 H80 N26 O28
SMILES	C12C3N4C(=O)N1CN1C5C6N(CN7C8C9N(CN%10C%11C%12N%13C(=O)N%11CN9C(=O)N8CN6C(=O)N5CN2C(=O)N3CN2C3N(C4)C(=O)N4C3N(C2=O)CN2C3C(N(C2=O)C%13)N(C(=O)N3C4)CN%12C%10=O)C7=O)C1=O.[O-]C(=O)c1cc[n+](cc1)CCCCCC[n+]1ccc(cc1)C(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	“Liquid-like” type (COO−)2(H2O)10 anion water clusters in three-dimensional supramolecular structure of cucurbit[6]uril
Authors of publication	Sun, Xuzhuo; Li, Bo; Xia, Chunlan; Zhou, Xiaohai; Zhang, Haibo
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	24
Pages of publication	8525
a	30.4423 ± 0.0012 Å
b	12.394 ± 0.0004 Å
c	21.4045 ± 0.0008 Å
α	90°
β	128.822 ± 0.001°
γ	90°
Cell volume	6292 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1831
Weighted residual factors for all reflections included in the refinement	0.1949
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
180477 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/46.	7214684.cif
110944	2014-04-20	cif/ Adding structures of 7214684 via cif-deposit CGI script.	7214684.cif