Crystallography Open Database

Information card for entry 7127504

Preview

Coordinates	7127504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H16 F12 I6
Calculated formula	C38 H16 F12 I6
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	5.9321 ± 0.0006 Å
b	11.9878 ± 0.0013 Å
c	14.8586 ± 0.0016 Å
α	73.9545 ± 0.0012°
β	80.1893 ± 0.0013°
γ	84.8797 ± 0.0012°
Cell volume	999.63 ± 0.18 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7127504.cif