Crystallography Open Database

Information card for entry 4347966

Preview

Coordinates	4347966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 Cl12
Calculated formula	C108 Cl12
SMILES	ClC12c3c4c5c6c7c8c4c1c1c4c8c8c9c7c7c%10c6c6c%11c5c5c3C3(Cl)C%12(Cl)c5c5c%11c%11c%13c6c6c%10C%10(Cl)C7=C7c9c9c%14c8c8c4C4(Cl)C1(Cl)c1c2c3c2c3c%12c%12c5c5C%11(Cl)c%11c%15C%13(Cl)C6(Cl)c6c%10c%10C7(Cl)C9(Cl)c7c9c%14c%13C8(Cl)c8c4c4c1c2c1c3c2c%12c3c5c%11c5c%11c%15c6c6c%10c7c7c%10c9c9c%13c8c8c4c1c1c8c9c4c%10c(c%11c67)c5c3c4c21
Title of publication	New Giant Fullerenes Identified as Chloro Derivatives: Isolated-Pentagon-Rule C108(1771)Cl12 and C106(1155)Cl24 as well as Nonclassical C104Cl24.
Authors of publication	Wang, Song; Yang, Shangfeng; Kemnitz, Erhard; Troyanov, Sergey I.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	12
Pages of publication	5741 - 5743
a	11.381 ± 0.001 Å
b	14.734 ± 0.001 Å
c	20.5 ± 0.001 Å
α	71.256 ± 0.007°
β	74.043 ± 0.01°
γ	70.057 ± 0.01°
Cell volume	3006.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.255
Residual factor for significantly intense reflections	0.1024
Weighted residual factors for significantly intense reflections	0.1887
Weighted residual factors for all reflections included in the refinement	0.2242
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.88561 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
232595 (current)	2019-11-23	cif/ Adding structures of 4347966 via cif-deposit CGI script.	4347966.cif