Crystallography Open Database

Information card for entry 2108087

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Structure parameters

Formula	C66 H36 F16 I8 N6
Calculated formula	C66 H36 F16 I8 N6
SMILES	c1(c(c(c(c(c1F)F)I)F)F)I.c1(c(c(F)c(I)c(F)c1F)F)I.n1ccc(C)c2ccc3c(C)ccnc3c12.n1c2c(c(cc1)C)ccc1c2nccc1C.c1(c(c(c(c(c1F)F)I)F)F)I.c1(c(c(F)c(I)c(F)c1F)F)I.n1ccc(C)c2ccc3c(C)ccnc3c12
Title of publication	Color-tunable phosphorescence of 1,10-phenanthrolines by 4,7-methyl/-diphenyl/-dichloro substituents in cocrystals assembled <i>via</i> bifurcated C—I···N halogen bonds using 1,4-diiodotetrafluorobenzene as a bonding donor
Authors of publication	Liu, Rui; Gao, Yuan Jun; Jin, Wei Jun
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	247 - 254
a	11.455 ± 0.004 Å
b	27.777 ± 0.01 Å
c	21.823 ± 0.009 Å
α	90°
β	95.607 ± 0.009°
γ	90°
Cell volume	6911 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2441
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	0.874
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108087.cif 2108087.hkl
219800	2019-10-28	cif/2 Fixing Z values and formulae	2108087.cif 2108087.hkl
199050	2017-07-25	cif/ hkl/ Adding structures of 2108087, 2108088, 2108089 via cif-deposit CGI script.	2108087.cif 2108087.hkl