Crystallography Open Database

Information card for entry 7218326

Preview

Coordinates	7218326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 F4 I2 N4 O2
Calculated formula	C18 H18 F4 I2 N4 O2
SMILES	c1c(cccn1)C(=O)NCCCCNC(=O)c1cnccc1.IC(C(F)(F)I)(F)F
Title of publication	Halogen-bond driven co-crystallization of potential anti-cancer compounds: a structural study
Authors of publication	Aakeröy, Christer B.; Welideniya, Dhanushi; Desper, John; Moore, Curtis
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	44
Pages of publication	10203
a	40.059 ± 0.005 Å
b	5.6695 ± 0.0005 Å
c	9.7828 ± 0.0012 Å
α	90°
β	102.959 ± 0.003°
γ	90°
Cell volume	2165.2 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0179
Residual factor for significantly intense reflections	0.0142
Weighted residual factors for significantly intense reflections	0.0342
Weighted residual factors for all reflections included in the refinement	0.0361
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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