Crystallography Open Database

Information card for entry 7001620

Preview

Coordinates	7001620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H76 N6 O4 S2
Calculated formula	C44 H76 N6 O4 S2
SMILES	S1CCSc2c3CN(CCN(CCN(Cc4c1c(cc(c4)C(C)(C)C)CN(CCN(CCN(Cc2cc(c3)C(C)(C)C)CCO)C)CCO)CCO)C)CCO
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	12.449 ± 0.002 Å
b	19.417 ± 0.003 Å
c	18.976 ± 0.002 Å
α	90°
β	91.98 ± 0.02°
γ	90°
Cell volume	4584.2 ± 1.1 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	0.064
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
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.	7001620.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001620.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001620.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001620.cif