Crystallography Open Database

Information card for entry 4322148

Preview

Coordinates	4322148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H66 Cl3 N8 Na O4
Calculated formula	C33 H64 Cl3 N8 Na O4
SMILES	[Cl-].ClCCl.[Na]1234567[O]=C(N(CC)CC)C[N]84CC[N]5(CC[N]6(CC[N]7(CC8)CC(=[O]3)N(CC)CC)CC(=[O]2)N(CC)CC)CC(=[O]1)N(CC)CC
Title of publication	Side Arm Effects on Cyclen-Alkali Metal Cation Complexation: Highly Selective and Three-Dimensional Encapsulation of Na+ Ion
Authors of publication	Hiroshi Tsukube; Yoshihisa Mizutani; Satoshi Shinoda; Tsuyoshi Okazaki; Makoto Tadokoro; Kenzi Hori
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	3506 - 3512
a	12.021 ± 0.003 Å
b	14.668 ± 0.004 Å
c	12.023 ± 0.003 Å
α	91.94 ± 0.02°
β	90.61 ± 0.02°
γ	91.96 ± 0.02°
Cell volume	2117.3 ± 0.9 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.807
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4322148.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322148.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322148.cif
20407	2011-06-06	../uploads/cif-deposit/cod/cif Adding structures of 4322148 via cif-deposit CGI script.	4322148.cif