Crystallography Open Database

Information card for entry 4337054

Preview

Coordinates	4337054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 Cl22.09
Calculated formula	C88 Cl22.087
SMILES	ClC12c3c4c5C6(Cl)c7c1c1c8C2(Cl)C2(Cl)c3c3c9c4c4c%10c5C5(Cl)C6(Cl)c6c7c7c1c1c%11c8C8(Cl)C2=C2c3c3c%12c9c9c4c4C%10(Cl)C%10(Cl)C5(Cl)c5c6c6c7c7C1(Cl)C1=C%13C%11(Cl)c%11c8c2c2C3(Cl)C3C%12(Cl)c8c9c9c4C4(Cl)C%10(Cl)c5c5c6c6c7C1(Cl)c1c7C%13(Cl)c%11c2C2(Cl)C=3C3(Cl)c8c8c9C4(Cl)c5c4c6c1c(C84Cl)c3c72
Title of publication	Cage Shrinkage of Fullerene via a C2 Loss: from IPR C90(28)Cl24 to Nonclassical, Heptagon-Containing C88Cl22/24
Authors of publication	Ilya N. Ioffe; Olga N. Mazaleva; Lev N. Sidorov; Shangfeng Yang; Tao Wei; Erhard Kemnitz; Sergey I. Troyanov
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13821 - 13823
a	12.777 ± 0.001 Å
b	23.0058 ± 0.0008 Å
c	21.095 ± 0.001 Å
α	90°
β	98.35 ± 0.01°
γ	90°
Cell volume	6135 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.87313 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179473 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/70.	4337054.cif
103121	2014-02-25	cif/ Adding structures of 4337054 via cif-deposit CGI script.	4337054.cif