Crystallography Open Database

Information card for entry 7702430

Preview

Structure parameters

Formula	C31 H37 Cl2 Cu N7 O8
Calculated formula	C31 H37 Cl2 Cu N7 O8
Title of publication	Methyl pyridine derivatives of 14-membered tetraaza macrocycles. A new host with high selectivity for cadmium †
Authors of publication	Costa, Judite; Delgado, Rita; Drew, Michael G. B.; Félix, Vitor
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	24
Pages of publication	4331
a	9.891 ± 0.011 Å
b	12.416 ± 0.014 Å
c	26.81 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	3292 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1294
Residual factor for significantly intense reflections	0.0933
Weighted residual factors for significantly intense reflections	0.2644
Weighted residual factors for all reflections included in the refinement	0.2986
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7702430.cif
243862	2019-11-28	cif/ Adding structures of 7702430 via cif-deposit CGI script.	7702430.cif