Crystallography Open Database

Information card for entry 7001619

Preview

Coordinates	7001619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H80 N6 O6 S2
Calculated formula	C46 H80 N6 O6 S2
Title of publication	The first binucleating amino-thiophenolate macrocycles with pendant hydroxyethyl groups
Authors of publication	Gressenbuch, Mathias; Kersting, Berthold
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	27
Pages of publication	5281 - 5283
a	19.8791 ± 0.0012 Å
b	10.6841 ± 0.0009 Å
c	22.6377 ± 0.0014 Å
α	90°
β	96.938 ± 0.005°
γ	90°
Cell volume	4772.8 ± 0.6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
179714 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/16.	7001619.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001619.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001619.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001619.cif