Crystallography Open Database

Information card for entry 7053234

Preview

Coordinates	7053234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H69 Br N2 S
Calculated formula	C45 H69 Br N2 S
SMILES	[Br-].S(C(=[NH+]C[C@]1([C@@H]2CCc3cc(ccc3[C@]2(CCC1)C)C(C)C)C)NC[C@]1([C@H]2[C@](c3ccc(cc3CC2)C(C)C)(C)CCC1)C)CCCC
Title of publication	Chiral thiouronium salts: synthesis, characterisation and application in NMR enantio-discrimination of chiral oxoanions
Authors of publication	Foreiter, Magdalena B.; Gunaratne, H. Q. Nimal; Nockemann, Peter; Seddon, Kenneth R.; Stevenson, Paul J.; Wassell, David F.
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	2
Pages of publication	515
a	11.543 ± 0.002 Å
b	11.5238 ± 0.0017 Å
c	15.689 ± 0.003 Å
α	90°
β	100.072 ± 0.004°
γ	90°
Cell volume	2054.8 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	0.87
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	Molybdenum
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180086 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/32.	7053234.cif
91412	2013-12-13	cif/ Adding structures of 7053234 via cif-deposit CGI script.	7053234.cif