Crystallography Open Database

Information card for entry 7127254

Preview

Coordinates	7127254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H9 F4 N O
Calculated formula	C16 H9 F4 N O
SMILES	c1(NC(=O)c2cc(F)c(cc2)C(F)(F)F)cc(ccc1)C#C
Title of publication	The mechanism of bending in a plastically flexible crystal.
Authors of publication	Bhandary, Subhrajyoti; Thompson, Amy J.; McMurtrie, John C.; Clegg, Jack K.; Ghosh, Peuli; Mangalampalli, S. R. N. Kiran; Takamizawa, Satoshi; Chopra, Deepak
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	84
Pages of publication	12841 - 12844
a	26.232 ± 0.005 Å
b	5.008 ± 0.001 Å
c	10.264 ± 0.002 Å
α	90°
β	93.43 ± 0.03°
γ	90°
Cell volume	1346 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1238
Residual factor for significantly intense reflections	0.1172
Weighted residual factors for significantly intense reflections	0.3095
Weighted residual factors for all reflections included in the refinement	0.3177
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.710753 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260692 (current)	2021-01-07	cif/ Updating files of 7127251, 7127252, 7127253, 7127254, 7127255, 7127256, 7127257, 7127258, 7127259, 7127260, 7127261, 7127262, 7127263, 7127264 Original log message: Adding full bibliography for 7127251--7127264.cif.	7127254.cif
256475	2020-09-17	cif/ Adding structures of 7127251, 7127252, 7127253, 7127254, 7127255, 7127256, 7127257, 7127258, 7127259, 7127260, 7127261, 7127262, 7127263, 7127264 via cif-deposit CGI script.	7127254.cif