Crystallography Open Database

Information card for entry 7705735

Preview

Coordinates	7705735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H38 Bi Cl3 N10 O14
Calculated formula	C18 H38 Bi Cl3 N10 O14
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	15.2422 ± 0.0006 Å
b	16.9179 ± 0.0006 Å
c	27.128 ± 0.0016 Å
α	90°
β	99.245 ± 0.004°
γ	90°
Cell volume	6904.5 ± 0.6 Å³
Cell temperature	130.01 ± 0.1 K
Ambient diffraction temperature	130.01 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
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
258732 (current)	2020-11-04	cif/ Adding structures of 7705735, 7705736, 7705737 via cif-deposit CGI script.	7705735.cif