Crystallography Open Database

Information card for entry 1551493

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Structure parameters

Formula	C40 H34 B Cl F4 N2 O2
Calculated formula	C40 H34 B Cl F4 N2 O2
SMILES	Clc1ccc(cc1)C(=O)Oc1c2c([n+](CCC)c3ccc4ccccc4c3c2c2c3ccccc3ccc2NCCC)ccc1.[B](F)(F)(F)[F-]
Title of publication	Stereochemical significance of O to N atom interchanges within cationic helicenes: experimental and computational evidence of near racemization to remarkable enantiospecificity
Authors of publication	Labrador, Geraldine M.; Besnard, Céline; Bürgi, Thomas; Poblador-Bahamonde, Amalia I.; Bosson, Johann; Lacour, Jérôme
Journal of publication	Chemical Science
Year of publication	2019
a	7.9096 ± 0.0004 Å
b	13.4176 ± 0.0008 Å
c	16.0932 ± 0.001 Å
α	86.244 ± 0.005°
β	78.883 ± 0.005°
γ	89.014 ± 0.005°
Cell volume	1672.27 ± 0.17 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1321
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1638
Weighted residual factors for all reflections included in the refinement	0.2344
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551493.cif
216085	2019-06-19	cif/ Adding structures of 1551492, 1551493 via cif-deposit CGI script.	1551493.cif