Crystallography Open Database

Information card for entry 7245944

Preview

Coordinates	7245944.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5'-(2,3-difluorophenyl)-2'-ethoxy-4-pentyloxy-2,3-difluorotolane
Chemical name	3'-((2,3-difluoro-4-(pentyloxy)phenyl)ethynyl)-4'-ethoxy-2,3-difluoro-1,1'-biphenyl
Formula	C27 H24 F4 O2
Calculated formula	C27 H24 F4 O2
SMILES	C(#Cc1c(ccc(c1)c1c(c(ccc1)F)F)OCC)c1c(c(c(cc1)OCCCCC)F)F
Title of publication	Molecular dynamics and kinetics of isothermal cold crystallization with tunable dimensionality in a molecular glass former, 5'-(2,3-difluorophenyl)-2'-ethoxy-4-pentyloxy-2,3-difluorotolane.
Authors of publication	Rozwadowski, Tomasz; Noda, Hiroshi; Kolek, Łukasz; Ito, Mizuki; Yamamura, Yasuhisa; Saitoh, Hideki; Saito, Kazuya
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2022
Journal volume	25
Journal issue	1
Pages of publication	724 - 735
a	7.7001 ± 0.0002 Å
b	26.8744 ± 0.0007 Å
c	11.3043 ± 0.0003 Å
α	90°
β	99.2084 ± 0.0005°
γ	90°
Cell volume	2309.12 ± 0.1 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
283496 (current)	2023-05-05	cif/ Updating files of 7245944 Original log message: Adding full bibliography for 7245944.cif.	7245944.cif
279672	2022-12-02	cif/ Adding structures of 7245944 via cif-deposit CGI script.	7245944.cif