Crystallography Open Database

Information card for entry 7157372

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Structure parameters

Formula	C20 H32 F6
Calculated formula	C20 H32 F6
SMILES	F[C@@H]([C@H](F)[C@@H](F)CC[C@H](F)[C@@H](F)[C@H](F)C1CCCCC1)C1CCCCC1
Title of publication	Probing the helical integrity of multivicinal all-syn-fluoro alkanes.
Authors of publication	Al-Maharik, Nawaf; Cordes, David B.; Slawin, Alexandra M. Z.; Bühl, Michael; O'Hagan, David
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	5
Pages of publication	878 - 887
a	10.939 ± 0.007 Å
b	5.285 ± 0.003 Å
c	35.06 ± 0.03 Å
α	90°
β	95.01 ± 0.02°
γ	90°
Cell volume	2019 ± 2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	0.894
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157372.cif
248785	2020-03-04	cif/ Adding structures of 7157372 via cif-deposit CGI script.	7157372.cif