Crystallography Open Database

Information card for entry 4516293

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Structure parameters

Formula	C20 H10 F4 I2
Calculated formula	C20 H10 F4 I2
SMILES	c1ccc(cc1)C#Cc1ccccc1.c1(c(I)c(c(c(I)c1F)F)F)F
Title of publication	Tipping the Balance with the Aid of Stoichiometry: Room Temperature Phosphorescence versus Fluorescence in Organic Cocrystals
Authors of publication	d’Agostino, Simone; Grepioni, Fabrizia; Braga, Dario; Ventura, Barbara
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	4
Pages of publication	2039
a	13.1337 ± 0.0012 Å
b	5.7484 ± 0.0005 Å
c	12.8992 ± 0.0011 Å
α	90°
β	101.08 ± 0.008°
γ	90°
Cell volume	955.71 ± 0.15 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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	0.0512
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516293.cif
231230	2019-11-22	cif/ Adding structures of 4516293, 4516294, 4516295, 4516296 via cif-deposit CGI script.	4516293.cif