Crystallography Open Database

Information card for entry 7119059

7119058 << 7119059 >> 7119060

Preview

Coordinates	7119059.cif
External links	PubChem

Structure parameters

Formula	C30 H27.5 F6 N2.5 O6 S2
Calculated formula	C30 H27.5 F6 N2.5 O6 S2
SMILES	c1c(cc[n+]2CCc3c(c(c4CC[n+]5ccc6ccccc6c5c4c3c12)C)C)C.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].N#CC
Title of publication	Intense chirality induction in nitrile solvents by a helquat dye monitored by near resonance Raman scattering
Authors of publication	Jaroslav Sebestik; Filip Teply; Ivana Cisarova; Jan Vavra; Dusan Koval; Petr Bour
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6257
a	11.6454 ± 0.0007 Å
b	12.5993 ± 0.0006 Å
c	21.7275 ± 0.0014 Å
α	90°
β	104.608 ± 0.002°
γ	90°
Cell volume	3084.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119059.cif
193656	2017-03-04	cif/7: Fixing Z values and formulae	7119059.cif
184013	2016-06-28	cif/ Adding structures of 7119059, 7119060 via cif-deposit CGI script.	7119059.cif