Crystallography Open Database

Information card for entry 7705736

Preview

Coordinates	7705736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H80 B2 N10 O2
Calculated formula	C66 H80 B2 N10 O2
SMILES	C1C[NH+](CCN(CC[NH+](CCN1C/C(=N/NC(=O)N)C)C)C/C(C)=N/NC(=O)N)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	An octadentate bis(semicarbazone) macrocycle: a potential chelator for lead and bismuth radiopharmaceuticals.
Authors of publication	Lange, Jaclyn L.; Davey, Patrick R. W. J.; Ma, Michelle T.; White, Jonathan M.; Morgenstern, Alfred; Bruchertseifer, Frank; Blower, Philip J.; Paterson, Brett M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	42
Pages of publication	14962 - 14974
a	13.395 ± 0.0007 Å
b	20.6036 ± 0.0012 Å
c	26.808 ± 0.0014 Å
α	95.435 ± 0.004°
β	101.326 ± 0.004°
γ	102.064 ± 0.005°
Cell volume	7022.8 ± 0.7 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1392
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.1861
Weighted residual factors for all reflections included in the refinement	0.2275
Goodness-of-fit parameter for all reflections included in the refinement	0.93
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258732 (current)	2020-11-04	cif/ Adding structures of 7705735, 7705736, 7705737 via cif-deposit CGI script.	7705736.cif