Crystallography Open Database

Information card for entry 1570201

Preview

Coordinates	1570201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H10 F4 I2
Calculated formula	C22 H10 F4 I2
SMILES	Ic1c(F)c(F)c(I)c(F)c1F.c12c3c4ccc1cccc2ccc3ccc4
Title of publication	A role of intermolecular interaction modulating thermal diffusivity in organosuperelastic and organoferroelastic cocrystals.
Authors of publication	Ranjan, Subham; Morioka, Ryota; Ryu, Meguya; Morikawa, Junko; Takamizawa, Satoshi
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	45
Pages of publication	12995 - 13006
a	8.3909 ± 0.0005 Å
b	18.323 ± 0.0011 Å
c	13.1994 ± 0.0009 Å
α	90°
β	105.33 ± 0.002°
γ	90°
Cell volume	1957.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
288082 (current)	2023-12-06	cif/ Updating files of 1570198, 1570199, 1570200, 1570201 Original log message: Adding full bibliography for 1570198--1570201.cif.	1570201.cif
287115	2023-10-26	cif/ Adding structures of 1570198, 1570199, 1570200, 1570201 via cif-deposit CGI script.	1570201.cif