Crystallography Open Database

Information card for entry 7052604

Preview

Coordinates	7052604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H23 Br2 N2 O3.5
Calculated formula	C15 H20 Br2 N2 O2
SMILES	c1cccc[n+]1CC(CO)(C[n+]1ccccc1)CO.[Br-].[Br-]
Title of publication	Host‒guest complexes of cucurbit[8]uril with some pentaerythritol derivative guests
Authors of publication	Li, Xian-Mei; Fan, Fan; Lu, Jing-Song; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu; Lawrance, Geofferey A.; Wei, Gang
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	5
Pages of publication	1088
a	9.339 ± 0.008 Å
b	15.689 ± 0.014 Å
c	12.461 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	1826 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7052604.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052604.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052604.cif
21238	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7052604, 7052605, 7052606, 7052607 via cif-deposit CGI script.	7052604.cif