Crystallography Open Database

Information card for entry 4344561

Preview

Coordinates	4344561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H37 Cl4 N5 O3 S
Calculated formula	C14 H37 Cl4 N5 O3 S
Title of publication	Cyclams with Ambidentate Methylthiazolyl Pendants for Stable, Inert, and Selective Cu(II) Coordination.
Authors of publication	Rodríguez-Rodríguez, Aurora; Halime, Zakaria; Lima, Luís M P; Beyler, Maryline; Deniaud, David; Le Poul, Nicolas; Delgado, Rita; Platas-Iglesias, Carlos; Patinec, Véronique; Tripier, Raphaël
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	2
Pages of publication	619 - 632
a	7.4313 ± 0.0003 Å
b	40.4442 ± 0.0017 Å
c	8.3466 ± 0.0004 Å
α	90°
β	100.242 ± 0.004°
γ	90°
Cell volume	2468.62 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
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
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	4344561.cif
175497	2016-02-04	cif/ Adding structures of 4344560, 4344561, 4344562, 4344563, 4344564 via cif-deposit CGI script.	4344561.cif