Crystallography Open Database

Information card for entry 1570096

Preview

Coordinates	1570096.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Hexafluorobenzene:pyrrole
Formula	C34 H20 F18 N4
Calculated formula	C34 H20 F18 N4
SMILES	c1(c(c(c(c(c1F)F)F)F)F)F.c1(F)c(c(c(c(c1F)F)F)F)F.[nH]1cccc1.[nH]1cccc1.c1(c(c(c(c(c1F)F)F)F)F)F.[nH]1cccc1.[nH]1cccc1
Title of publication	Single-crystal quality data from polycrystalline samples: finding the needle in the haystack.
Authors of publication	Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl
Journal of publication	IUCrJ
Year of publication	2023
Journal volume	10
Journal issue	6
a	12.6847 ± 0.0003 Å
b	5.8648 ± 0.0002 Å
c	23.2236 ± 0.0005 Å
α	90°
β	93.284 ± 0.002°
γ	90°
Cell volume	1724.84 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1594
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
286893 (current)	2023-10-11	cif/ Adding structures of 1570096, 1570097, 1570098, 1570099 via cif-deposit CGI script.	1570096.cif