Crystallography Open Database

Information card for entry 1512095

1512094 << 1512095 >> 1512096

Preview

Coordinates	1512095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H36 N2 O3.75 S2
Calculated formula	C88 H36 N2 O3.755 S2
SMILES	C12(C=CC3(c4c5C(=O)C(=O)c6c7Sc8c9Sc%10c(C1=O)c1c%11c2c3c2c3c%11c%11c%12c1c1c%13c%14c%15c%16c(c8c8c7c7c(c%17c4c2c2c4c3c%11c3c%11c4c4c2c%17c7c2c8c%16c(c%11c%15c3c%12%13)c42)c56)c%14c9c%101)c1cccc(n1)C(C)(C)C)c1cccc(n1)C(C)(C)C.c1(ccccc1)C.O
Title of publication	Expansion of Orifices of Open C60 Derivatives and Formation of an Open C59S Derivative by Reaction with Sulfur.
Authors of publication	Futagoishi, Tsukasa; Murata, Michihisa; Wakamiya, Atsushi; Sasamori, Takahiro; Murata, Yasujiro
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2750 - 2753
a	18.8292 ± 0.0002 Å
b	15.7485 ± 0.0002 Å
c	20.6189 ± 0.0002 Å
α	90°
β	116.272 ± 0.0007°
γ	90°
Cell volume	5482.58 ± 0.11 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
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	0.141
Residual factor for significantly intense reflections	0.0934
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.211
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1512095.cif
87225	2013-07-14	cif/ Adding structures of 1512095 via cif-deposit CGI script.	1512095.cif