Crystallography Open Database

Information card for entry 7702526

Preview

Coordinates	7702526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 Br Cl Cu N4 O4
Calculated formula	C11 H18 Br Cl Cu N4 O4
Title of publication	X-Ray diffraction and molecular mechanics studies of 12-, 13-, and 14-membered tetraaza macrocycles containing pyridine: effect of the macrocyclic cavity size on the selectivity of the metal ion
Authors of publication	Félix, Vitor; Costa, Judite; Delgado, Rita; Drew, Michael G. B.; Duarte, Maria Teresa; Resende, Catarina
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	9
Pages of publication	1462
a	7.95 ± 0.011 Å
b	22.307 ± 0.027 Å
c	18.298 ± 0.023 Å
α	90°
β	90°
γ	90°
Cell volume	3245 ± 7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1203
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1862
Weighted residual factors for all reflections included in the refinement	0.2129
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
243893 (current)	2019-11-28	cif/ Adding structures of 7702526, 7702527, 7702528 via cif-deposit CGI script.	7702526.cif