Crystallography Open Database

Information card for entry 1572125

Preview

Coordinates	1572125.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 F3 N O2
Calculated formula	C15 H12 F3 N O2
SMILES	O=C(O)c1c(Nc2cc(c(cc2)C)C(F)(F)F)cccc1
Title of publication	Preparation of intrinsically fragile bent crystals.
Authors of publication	Seki, Tomohiro; Kobayashi, Shiori; Ishikawa, Rintaro; Yano, Keigo; Matsuo, Takumi; Hayashi, Shotaro
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	31
Pages of publication	12258 - 12263
a	4.9586 ± 0.0002 Å
b	11.2709 ± 0.0004 Å
c	24.119 ± 0.0008 Å
α	90°
β	95.674 ± 0.003°
γ	90°
Cell volume	1341.36 ± 0.08 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
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	0.0547
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294486 (current)	2024-09-06	cif/ Updating files of 1572123, 1572124, 1572125 Original log message: Adding full bibliography for 1572123--1572125.cif.	1572125.cif
293371	2024-07-12	cif/ Adding structures of 1572123, 1572124, 1572125 via cif-deposit CGI script.	1572125.cif