Crystallography Open Database

Information card for entry 7716502

Preview

Coordinates	7716502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H33.75 Br2.87 Cl0.13 Cu N7 O1.38
Calculated formula	C15 H33.746 Br2.873 Cl0.127 Cu N7 O1.381
Title of publication	Exo- or endo-1<i>H</i>-pyrazole metal coordination modulated by the polyamine chain length in [1 + 1] condensation azamacrocycles. Binuclear complexes with remarkable SOD activity.
Authors of publication	Bonastre-Sabater, Irene; Lopera, Alberto; Martínez-Camarena, Álvaro; Blasco, Salvador; Doménech-Carbó, Antonio; Jiménez, Hermas R; Verdejo, Begoña; García-España, Enrique; Clares, M. Paz
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	40
Pages of publication	16480 - 16494
a	14.263 ± 0.004 Å
b	14.56 ± 0.004 Å
c	21.837 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4535 ± 2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.11
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
296582 (current)	2024-12-06	cif/ Updating files of 7716501, 7716502 Original log message: Adding full bibliography for 7716501--7716502.cif.	7716502.cif
292693	2024-07-03	cif/ Adding structures of 7716501, 7716502 via cif-deposit CGI script.	7716502.cif