Crystallography Open Database

Information card for entry 4330893

Preview

Coordinates	4330893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 Cl28.56
Calculated formula	C82 Cl28.559
SMILES	ClC12c3c4C5(Cl)c6c1c1c7C2(Cl)C2=C8C9(Cl)C%10C2(Cl)c3c2c3c4C4(Cl)C5=C5c%11c6c6c1c1c%12c7C8(Cl)C7(Cl)c8c9c9C%13(Cl)C=%10C2(Cl)C2=C%10C3(Cl)c3c4c4C5(Cl)C5c%11c%11c6c6c1C1(Cl)C(Cl)(C%127Cl)c7c8c8c9c9C(Cl)(C%12(Cl)C%10(Cl)c3c3c4C4(Cl)C=5C5(Cl)C%11(Cl)C%10(Cl)C6(Cl)C1(Cl)c7c1c%10c5c5C4(Cl)C3(Cl)C%12(Cl)c9c5c81)C%132Cl
Title of publication	Skeletal Transformation of Isolated Pentagon Rule (IPR) Fullerene C82 into Non-IPR C82Cl28 with Notably Low Activation Barriers
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	2012
Journal volume	51
Pages of publication	11226 - 11228
a	13.403 ± 0.001 Å
b	14.005 ± 0.001 Å
c	20.016 ± 0.001 Å
α	93.24 ± 0.01°
β	103.04 ± 0.01°
γ	113.74 ± 0.01°
Cell volume	3304.5 ± 0.5 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	0.0617
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.8856 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179411 (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 4/33/08.	4330893.cif
80352	2013-04-07	cif/ Adding structures of 4330893 via cif-deposit CGI script.	4330893.cif