Crystallography Open Database

Information card for entry 7224907

Preview

Coordinates	7224907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H77 Cl3 N34 O35
Calculated formula	C57 H77 Cl3 N34 O34.869
Title of publication	Host‒guest complexes of cucurbit[6]uril with the trypanocide drug diminazene and its degradation product 4-aminobenzamidine
Authors of publication	Danylyuk, Oksana; Butkiewicz, Helena; Sashuk, Volodymyr
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	26
Pages of publication	4905
a	12.6658 ± 0.0006 Å
b	15.8879 ± 0.0007 Å
c	22.143 ± 0.001 Å
α	89.449 ± 0.004°
β	93.013 ± 0.004°
γ	107.919 ± 0.004°
Cell volume	4233.8 ± 0.3 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.1052
Weighted residual factors for significantly intense reflections	0.2891
Weighted residual factors for all reflections included in the refinement	0.3125
Goodness-of-fit parameter for all reflections included in the refinement	1.192
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185200 (current)	2016-08-07	cif/ Updating files of 7224907, 7224908, 7224909, 7224910 Original log message: Adding full bibliography for 7224907--7224910.cif.	7224907.cif
182064	2016-04-13	cif/ Adding structures of 7224907, 7224908, 7224909, 7224910 via cif-deposit CGI script.	7224907.cif