Crystallography Open Database

Information card for entry 4342459

Preview

Coordinates	4342459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C121.26 H11.58 F54
Calculated formula	C121.26 H11.575 F54
Title of publication	Five Isolated Pentagon Rule Isomers of Higher Fullerene C94 Captured as Chlorides and CF3 Derivatives: C94(34)Cl14, C94(61)Cl20, C94(133)Cl22, C94(42)(CF3)16, and C94(43)(CF3)18.
Authors of publication	Tamm, Nadezhda B.; Yang, Shangfeng; Wei, Tao; Troyanov, Sergey I.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	6
Pages of publication	2494 - 2496
a	14.483 ± 0.001 Å
b	27.83 ± 0.002 Å
c	21.466 ± 0.001 Å
α	90°
β	91.513 ± 0.01°
γ	90°
Cell volume	8649.1 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.1036
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.88561 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179527 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/24.	4342459.cif
134787	2015-04-04	cif/ Updating files of 4342459, 4342460, 4342461, 4342462, 4342463 Original log message: Adding full bibliography for 4342459--4342463.cif.	4342459.cif
132144	2015-02-21	cif/ Adding structures of 4342459 via cif-deposit CGI script.	4342459.cif