Crystallography Open Database

Information card for entry 1516114

Preview

Coordinates	1516114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H23 N O8
Calculated formula	C72 H23 N O8
SMILES	Cc1ccc(cc1)C.COCCOCn1c2c3c4c5c6c3c3c7c8c6c6c9c5c5c%10c4c4c2c2c(c1=O)c1c%11c%12c2c2c4c%10c4c%10c2c%12c2c%12c%11c%11C1(O)OC(C3=O)(c7c1c%11c3c%12c7c2c%10c2c4c5c9c4c5c6c8c1c3c5c7c24)O.O
Title of publication	Synthesis of open-cage ketolactam derivatives of fullerene c60 encapsulating a hydrogen molecule.
Authors of publication	Hashikawa, Yoshifumi; Murata, Michihisa; Wakamiya, Atsushi; Murata, Yasujiro
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	2970 - 2973
a	10.128 ± 0.005 Å
b	10.497 ± 0.005 Å
c	20.664 ± 0.005 Å
α	85.27 ± 0.005°
β	77.477 ± 0.005°
γ	78.869 ± 0.005°
Cell volume	2102.4 ± 1.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1883
Residual factor for significantly intense reflections	0.1784
Weighted residual factors for significantly intense reflections	0.421
Weighted residual factors for all reflections included in the refinement	0.4281
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.70926 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.	1516114.cif
119316	2014-07-05	cif/ Updating files of 1516114 Original log message: Adding full bibliography for 1516114.cif.	1516114.cif
113813	2014-05-15	cif/ Adding structures of 1516114 via cif-deposit CGI script.	1516114.cif