Crystallography Open Database

Information card for entry 4328990

Preview

Coordinates	4328990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H42 I2 N8 O6
Calculated formula	C26 H42 I2 N8 O6
SMILES	C1CNC(=O)c2cccc(n2)C(=O)NCC[N+](CCNC(=O)c2cccc(n2)C(=O)NCC[N+]1(C)C)(C)C.[I-].[I-].O.O
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	7.1904 ± 0.0004 Å
b	11.4396 ± 0.0006 Å
c	20.2455 ± 0.001 Å
α	90°
β	90.681 ± 0.002°
γ	90°
Cell volume	1665.18 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
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.	4328990.cif
78030	2013-04-01	cif/ Adding structures of 4328990 via cif-deposit CGI script.	4328990.cif