Crystallography Open Database

Information card for entry 4309021

Preview

Coordinates	4309021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H74 Cl6 N8 O6
Calculated formula	C37 H74 Cl6 N8 O6
SMILES	N12CC[NH2+]Cc3ccc(cc3)C[NH2+]CCN(CC[NH2+]Cc3ccc(cc3)C[NH2+]CC1)CC[NH2+]Cc1ccc(C[NH2+]CC2)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].O.OC.O.O.O.O
Title of publication	Tritopic (Cascade) and Ditopic Complexes of Halides with an Azacryptand
Authors of publication	Md. Alamgir Hossain; Paula Morehouse; Douglas Powell; Kristin Bowman-James
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	2143 - 2149
a	11.4706 ± 0.0006 Å
b	15.7895 ± 0.0009 Å
c	27.0054 ± 0.0015 Å
α	90°
β	101.164 ± 0.002°
γ	90°
Cell volume	4798.5 ± 0.5 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	0.1148
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	0.762
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
179128 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/90.	4309021.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309021.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309021.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309021.cif