Crystallography Open Database

Information card for entry 7707873

Preview

Coordinates	7707873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H36 N10 O15 Pb
Calculated formula	C14 H36 N10 O15 Pb
SMILES	[Pb]1234567[O]=C(N)C[N]5(CC(=[O]1)N)CC[N]6(CC(=[O]2)N)CC[N]7(CC(=[O]4)N)CC(=[O]3)N.O=N(=O)[O-].O=N(=O)[O-].O.O.O.O
Title of publication	Getting a lead on Pb<sup>2+</sup>-amide chelators for <sup>203/212</sup>Pb radiopharmaceuticals.
Authors of publication	Ingham, Aidan; Kostelnik, Thomas I.; McNeil, Brooke L.; Patrick, Brian O.; Choudhary, Neha; Jaraquemada-Peláez, María de Guadalupe; Orvig, Chris
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	33
Pages of publication	11579 - 11595
a	8.9884 ± 0.0007 Å
b	20.3731 ± 0.0016 Å
c	14.8713 ± 0.0011 Å
α	90°
β	93.436 ± 0.002°
γ	90°
Cell volume	2718.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0291
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.0517
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
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
268749 (current)	2021-09-06	cif/ Updating files of 7707873, 7707874, 7707875 Original log message: Adding full bibliography for 7707873--7707875.cif.	7707873.cif
267714	2021-07-23	cif/ Adding structures of 7707873, 7707874, 7707875 via cif-deposit CGI script.	7707873.cif