Crystallography Open Database

Information card for entry 7116309

Preview

Coordinates	7116309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H86 Cl N22 O16.5
Calculated formula	C53 H72.9998 Cl N22 O16.5
Title of publication	A cucurbit[5]uril analogue from dimethylpropanediurea-formaldehyde condensation.
Authors of publication	Jiang, Xiaoqing; Yao, Xuyang; Huang, Xinghua; Wang, Qiaochun; Tian, He
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	14
Pages of publication	2890
a	28.753 ± 0.003 Å
b	36.229 ± 0.004 Å
c	14.8139 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	15432 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1624
Residual factor for significantly intense reflections	0.1177
Weighted residual factors for significantly intense reflections	0.3256
Weighted residual factors for all reflections included in the refinement	0.3486
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	7116309.cif
130944	2015-02-04	cif/ Updating files of 7116308, 7116309 Original log message: Adding full bibliography for 7116308--7116309.cif.	7116309.cif
129402	2015-01-07	cif/ Adding structures of 7116308, 7116309 via cif-deposit CGI script.	7116309.cif