Crystallography Open Database

Information card for entry 1570125

Preview

Coordinates	1570125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H6 F4 O4
Calculated formula	C18 H6 F4 O4
SMILES	Fc1c2C(=O)C(=C(O)c2c(F)c(F)c1F)C1=C(O)c2c(C1=O)cccc2
Title of publication	Synthesis of 3,3'-dihydroxy-2,2'-diindan-1,1'-dione derivatives for tautomeric organic semiconductors exhibiting intramolecular double proton transfer.
Authors of publication	Nakano, Kyohei; Leong, Iat Wai; Hashizume, Daisuke; Bulgarevich, Kirill; Takimiya, Kazuo; Nishiyama, Yusuke; Yamazaki, Toshio; Tajima, Keisuke
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	43
Pages of publication	12205 - 12218
a	6.17216 ± 0.00005 Å
b	7.93147 ± 0.00008 Å
c	14.13554 ± 0.00014 Å
α	76.8037 ± 0.0008°
β	82.2893 ± 0.0007°
γ	87.7961 ± 0.0007°
Cell volume	667.609 ± 0.011 Å³
Cell temperature	89.8 ± 0.4 K
Ambient diffraction temperature	89.8 ± 0.4 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	0.0533
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
288731 (current)	2024-01-06	cif/ Updating files of 1570123, 1570124, 1570125, 1570126, 1570127, 1570128, 1570129 Original log message: Adding full bibliography for 1570123--1570129.cif.	1570125.cif
286988	2023-10-17	cif/ Adding structures of 1570123, 1570124, 1570125, 1570126, 1570127, 1570128, 1570129 via cif-deposit CGI script.	1570125.cif