Crystallography Open Database

Information card for entry 4337053

Preview

Coordinates	4337053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 Cl22.05
Calculated formula	C88 Cl22.047
SMILES	ClC12c3c4c5C6(Cl)c7c1c1c8C2(Cl)C2c3c3c9c4c4c%10c5C5(Cl)C6(Cl)c6c7c7c1c1c%11c8C8(Cl)C=2C2(Cl)c3c3c%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	12.5461 ± 0.0009 Å
b	14.583 ± 0.001 Å
c	19.408 ± 0.001 Å
α	106.232 ± 0.004°
β	93.548 ± 0.005°
γ	112.024 ± 0.005°
Cell volume	3104.6 ± 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	0.0633
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.85507 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.	4337053.cif
103120	2014-02-25	cif/ Adding structures of 4337053 via cif-deposit CGI script.	4337053.cif