Crystallography Open Database

Information card for entry 1505826

Preview

Coordinates	1505826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H54 O12
Calculated formula	C87 H54 O12
SMILES	O1C2(O)C3=C4C5C6(OOC(C)(C)C)c7c8c9c%10c%11c%12c%13c%14c%15c%11c%11c%16c%10c%10c%17c%16c%16c%18c%11c%15c%11c%15c%14c%14c%13c%13c(c9%12)c7C4(OOC(C)(C)C)c%13c4c%14c7c%15c9c%11c%18c%11c%16c%12c%17c(c6c8%10)C(OOC(C)(C)C)(c%12c6c%11c9c(c7C34OOC(C)(C)C)C16OOC(C)(C)C)C2=5.c1(ccccc1)C
Title of publication	Preparation of fullerendione through oxidation of vicinal fullerendiol and intramolecular coupling of the dione to form hemiketal/ketal moieties.
Authors of publication	Huang, Shaohua; Wang, Fudong; Gan, Liangbing; Yuan, Gu; Zhou, Jiang; Zhang, Shiwei
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	2
Pages of publication	277 - 279
a	13.991 ± 0.003 Å
b	13.811 ± 0.003 Å
c	32.54 ± 0.007 Å
α	90°
β	102.17 ± 0.03°
γ	90°
Cell volume	6146 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.1562
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.1975
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
198633 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 700 files were changed.	1505826.cif
176729	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.	1505826.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505826.cif
47771	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505826 via cif-deposit CGI script.	1505826.cif