Crystallography Open Database

Information card for entry 1505912

Preview

Coordinates	1505912.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	C60C6H4COOEt5Me
Formula	C113 H56 O10
Calculated formula	C113 H56 O10
SMILES	C12(C3=C4C5=C1C1(c6c7C5(c5c8C4(c4c9C3(c3c%10C2(c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61)c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C(=O)OCC)C.c1(ccccc1)C
Title of publication	Convergent synthesis of a polyfunctionalized fullerene by regioselective five-fold addition of a functionalized organocopper reagent to C60.
Authors of publication	Zhong, Yu-Wu; Matsuo, Yutaka; Nakamura, Eiichi
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	7
Pages of publication	1463 - 1466
a	14.443 Å
b	16.347 Å
c	17.597 Å
α	76.19°
β	75.68°
γ	70.01°
Cell volume	3728.43 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1852
Residual factor for significantly intense reflections	0.1439
Weighted residual factors for significantly intense reflections	0.3778
Weighted residual factors for all reflections included in the refinement	0.4211
Goodness-of-fit parameter for all reflections included in the refinement	1.476
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505912.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505912.cif
47847	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505912 via cif-deposit CGI script.	1505912.cif