Crystallography Open Database

Information card for entry 7203095

7203094 << 7203095 >> 7203096

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Coordinates	7203095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H168 N40 O100
Calculated formula	C48 H48 N40 O101.12
Title of publication	Highly symmetric columnar channels in metal-free cucurbit[n]uril hydrate crystals (n = 6, 8)
Authors of publication	Bardelang, David; Udachin, Konstantin A.; Leek, Donald M.; Ripmeester, John A.
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	11
Pages of publication	973
a	24.0685 ± 0.0006 Å
b	24.0685 ± 0.0006 Å
c	10.9542 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6345.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	139
Hermann-Mauguin space group symbol	I 4/m m m
Hall space group symbol	-I 4 2
Residual factor for all reflections	0.1262
Residual factor for significantly intense reflections	0.1181
Weighted residual factors for significantly intense reflections	0.3212
Weighted residual factors for all reflections included in the refinement	0.3465
Goodness-of-fit parameter for all reflections included in the refinement	1.744
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180361 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/30.	7203095.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203095.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203095.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7203095.cif