Crystallography Open Database

Information card for entry 1544558

Preview

Coordinates	1544558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 F4 I2 N6 O2
Calculated formula	C32 H22 F4 I2 N6 O2
SMILES	Ic1c(F)c(F)c(I)c(F)c1F.Oc1c(n2nc3c(n2)cccc3)cc(cc1)C.Oc1c(n2nc3c(n2)cccc3)cc(cc1)C
Title of publication	Tuning excited-state-intramolecular-proton-transfer (ESIPT) process and emission by cocrystal formation: a combined experimental and theoretical study.
Authors of publication	Lin, Heyang; Chang, Xueping; Yan, Dongpeng; Fang, Wei-Hai; Cui, Ganglong
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	2086 - 2090
a	15.842 ± 0.008 Å
b	5.698 ± 0.0005 Å
c	16.7517 ± 0.0015 Å
α	90°
β	94.72 ± 0.02°
γ	90°
Cell volume	1507 ± 0.8 Å³
Cell temperature	97.2 ± 0.1 K
Ambient diffraction temperature	97.2 ± 0.1 K
Number of distinct elements	6
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	0.0399
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
196365 (current)	2017-05-06	cif/ Updating files of 1544557, 1544558 Original log message: Adding full bibliography for 1544557--1544558.cif.	1544558.cif
193742	2017-03-05	cif/ Updating files of 1544557, 1544558 Original log message: Adding full bibliography for 1544557--1544558.cif.	1544558.cif
188438	2016-11-15	cif/ Adding structures of 1544557, 1544558 via cif-deposit CGI script.	1544558.cif