Crystallography Open Database

Information card for entry 4511539

Preview

Coordinates	4511539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H12 F6 I4
Calculated formula	C24 H12 F6 I4
Title of publication	Reversible Control of Crystalline Rotors by Squeezing Their Hydrogen Bond Cloud Across a Halogen Bond-Mediated Phase Transition
Authors of publication	Lemouchi, Cyprien; Yamamoto, Hiroshi M.; Kato, Reizo; Simonov, Sergey; Zorina, Leokadiya; Rodríguez-Fortea, Antonio; Canadell, Enric; Wzietek, Pawel; Iliopoulos, Konstantinos; Gindre, Denis; Chrysos, Michael; Batail, Patrick
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3375
a	7.0104 ± 0.0003 Å
b	9.1585 ± 0.0006 Å
c	10.9366 ± 0.0006 Å
α	80.332 ± 0.006°
β	73.993 ± 0.004°
γ	84.208 ± 0.004°
Cell volume	664.26 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0679
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4511539.cif
118963	2014-07-04	cif/ Adding structures of 4511539 via cif-deposit CGI script.	4511539.cif