Crystallography Open Database

Information card for entry 1550842

Preview

Coordinates	1550842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H49 Cl Cu F N5 O6
Calculated formula	C40 H49 Cl Cu F N5 O6
SMILES	[Cu]12(Cl)(OC(=O)C3C(=[O]1)c1cc(F)c(N4CCN(CC4)C(=O)CCCCCCCCC)cc1N(C=3)C1CC1)[n]1cccc3c1c1[n]2cccc1cc3.O.OC
Title of publication	A new class of prophylactic metallo-antibiotic possessing potent anti-cancer and anti-microbial properties.
Authors of publication	Ude, Ziga; Kavanagh, Kevin; Twamley, Brendan; Pour, Milan; Gathergood, Nicholas; Kellett, Andrew; Marmion, Celine J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	24
Pages of publication	8578 - 8593
a	8.3938 ± 0.0004 Å
b	17.8033 ± 0.0009 Å
c	25.5129 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3812.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
223794 (current)	2019-11-07	cif/ Updating files of 1550842 Original log message: Adding full bibliography for 1550842.cif.	1550842.cif
214496	2019-04-05	cif/ Adding structures of 1550842 via cif-deposit CGI script.	1550842.cif