Crystallography Open Database

Information card for entry 7057613

Preview

Coordinates	7057613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H35 F N2 O4
Calculated formula	C34 H35 F N2 O4
Title of publication	Structural and computational insights into the enhanced solubility of dipfluzine by complexation: salt and salt-cocrystal
Authors of publication	Guo, Wei; Du, Shuang; Lin, Yulong; Lu, Bo; Yang, Caiqin; Wang, Jing; Zeng, Yanli
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	18
Pages of publication	15068
a	8.735 ± 0.002 Å
b	27.547 ± 0.006 Å
c	12.463 ± 0.003 Å
α	90°
β	94.484 ± 0.007°
γ	90°
Cell volume	2989.7 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.2199
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	0.969
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230483 (current)	2019-11-17	cif/ Updating files of 7057611, 7057612, 7057613 Original log message: Adding full bibliography for 7057611--7057613.cif.	7057613.cif
209354	2018-08-02	cif/ Adding structures of 7057611, 7057612, 7057613 via cif-deposit CGI script.	7057613.cif