Crystallography Open Database

Information card for entry 7160229

Preview

Coordinates	7160229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 N O6 P2
Calculated formula	C8 H11 N O6 P2
Title of publication	Cross-bridged cyclam derivatives with bis(phosphinate) and phosphinate-phosphonate pendant arms (cb-BPC) as chelators for copper radioisotopes.
Authors of publication	Urbanovský, Peter; David, Tomáš; Hlinová, Veronika; Kubíček, Vojtěch; Pietzsch, Hans-Jürgen; Hermann, Petr
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	3
Pages of publication	699 - 720
a	13.3534 ± 0.0004 Å
b	8.1042 ± 0.0002 Å
c	10.3592 ± 0.0002 Å
α	90°
β	91.772 ± 0.001°
γ	90°
Cell volume	1120.52 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0258
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
299145 (current)	2025-04-05	cif/ Updating files of 7160229 Original log message: Adding full bibliography for 7160229.cif.	7160229.cif
295910	2024-11-14	cif/ Adding structures of 7160229 via cif-deposit CGI script.	7160229.cif