Crystallography Open Database

Information card for entry 7127507

Preview

Coordinates	7127507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H24 F16 I4 N4
Calculated formula	C54 H24 F16 I4 N4
Title of publication	Halogen bonding to the azulene π-system: cocrystal design of pleochroism.
Authors of publication	Vainauskas, Jogirdas; Topić, Filip; Bushuyev, Oleksandr S.; Barrett, Christoper J.; Friščić, Tomislav
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	96
Pages of publication	15145 - 15148
a	6.0053 ± 0.0003 Å
b	11.9473 ± 0.0005 Å
c	18.8788 ± 0.0007 Å
α	71.556 ± 0.004°
β	89.199 ± 0.003°
γ	83.434 ± 0.004°
Cell volume	1276.14 ± 0.1 Å³
Cell temperature	253 ± 0.1 K
Ambient diffraction temperature	253 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
259666 (current)	2020-12-09	cif/ Adding structures of 7127504, 7127505, 7127506, 7127507, 7127508 via cif-deposit CGI script.	7127507.cif