Crystallography Open Database

Information card for entry 1551504

Preview

Coordinates	1551504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61.5 H F S3
Calculated formula	C61.5 F S3
SMILES	c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41.S=C=S.S=C=S.F.F
Title of publication	The dipolar endofullerene HF@C60
Authors of publication	Andrea Krachmalnicoff; Richard Bounds; Salvatore Mamone; Shamim Alom; Maria Concistre; Benno Meier; Karel Kouril; Mark E. Light; Mark R. Johnson; Stephane Rols; Anthony J. Horsewill; Anna Shugai; Urmas Nagel; Toomas Room; Marina Carravetta; Malcolm H. Levitt; Richard J. Whitby
Journal of publication	Nature Chemistry
Year of publication	2016
Journal volume	8
Pages of publication	953 - 957
a	9.8867 ± 0.0006 Å
b	25.51 ± 0.0012 Å
c	24.7353 ± 0.0014 Å
α	90°
β	90.22 ± 0.02°
γ	90°
Cell volume	6238.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1682
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.1911
Weighted residual factors for all reflections included in the refinement	0.2368
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1551504.cif
216106	2019-06-19	cif/ Adding structures of 1551504 via cif-deposit CGI script.	1551504.cif