Crystallography Open Database

Information card for entry 4038016

Preview

Coordinates	4038016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H44 F5 N3 O2
Calculated formula	C34 H43 F5 N3 O2
SMILES	Fc1c(/C=N/NC(=O)c2cc3c(cccc3)cc2[O-])c(F)c(F)c(F)c1F.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	A Crystallographic Elucidation of Stimuli Controlled Molecular Rotation for Reversible Sol-Gel Transformation.
Authors of publication	Khan, Mehebub Ali; Ghosh, Soumen; Bera, Sachinath; Hoque, Anamika; Sk, Ismail; Ansari, Shagufi Naz; Mobin, Shaikh M.; Alam, Md Akhtarul
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	13.265 ± 0.004 Å
b	14.877 ± 0.004 Å
c	17.814 ± 0.004 Å
α	90°
β	107.651 ± 0.008°
γ	90°
Cell volume	3350 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1006
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for significantly intense reflections	0.309
Weighted residual factors for all reflections included in the refinement	0.3267
Goodness-of-fit parameter for all reflections included in the refinement	1.208
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
248687 (current)	2020-03-04	cif/ Adding structures of 4038016 via cif-deposit CGI script.	4038016.cif