Crystallography Open Database

Information card for entry 1553263

Preview

Coordinates	1553263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18.75 H26 Cl Ir N5 O0.75
Calculated formula	C18.75 H26 Cl Ir N5 O0.75
SMILES	c12n([Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)(Cl)[NH]=C(N1)N)c1c(n2)cccc1.CO
Title of publication	Biguanide Iridium(III) Complexes with Potent Antimicrobial Activity.
Authors of publication	Chen, Feng; Moat, John; McFeely, Daniel; Clarkson, Guy; Hands-Portman, Ian J; Furner-Pardoe, Jessica P; Harrison, Freya; Dowson, Christopher G.; Sadler, Peter J.
Journal of publication	Journal of medicinal chemistry
Year of publication	2018
Journal volume	61
Journal issue	16
Pages of publication	7330 - 7344
a	11.78544 ± 0.00006 Å
b	14.43434 ± 0.00011 Å
c	23.04719 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	3920.67 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0253
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
234023 (current)	2019-11-23	cif/ Adding structures of 1553263 via cif-deposit CGI script.	1553263.cif