Crystallography Open Database

Information card for entry 4328989

Preview

Coordinates	4328989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H50 N6 O19 S3
Calculated formula	C28 H46 N6 O19 S3
Title of publication	Influence of Charge on Anion Receptivity in Amide-Based Macrocycles
Authors of publication	Md. Alamgir Hossain; Sung Ok Kang; Jerry Alan Kut; Victor W. Day; Kristin Bowman-James
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	4833 - 4840
a	7.2836 ± 0.0002 Å
b	16.2898 ± 0.0004 Å
c	35.9526 ± 0.0009 Å
α	90°
β	91.434 ± 0.002°
γ	90°
Cell volume	4264.38 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.1986
Weighted residual factors for all reflections included in the refinement	0.2103
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179392 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/89.	4328989.cif
78029	2013-04-01	cif/ Adding structures of 4328989 via cif-deposit CGI script.	4328989.cif