Crystallography Open Database

Information card for entry 4027054

Preview

Coordinates	4027054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C299 H136 O40 S2
Calculated formula	C299 H136 O40 S2
Title of publication	Selective Synthesis of Fullerenol Derivatives with Terminal Alkyne and Crown Ether Addends
Authors of publication	Huan Huang; Gang Zhang; Sisi Liang; Nana Xin; Liangbing Gan
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2456 - 2462
a	14.809 ± 0.002 Å
b	17.264 ± 0.003 Å
c	19.65 ± 0.004 Å
α	88.48 ± 0.005°
β	73.52 ± 0.004°
γ	82.88 ± 0.005°
Cell volume	4780 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1413
Residual factor for significantly intense reflections	0.1298
Weighted residual factors for significantly intense reflections	0.3344
Weighted residual factors for all reflections included in the refinement	0.3468
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027054.cif
81122	2013-04-14	cif/ Adding structures of 4027054 via cif-deposit CGI script.	4027054.cif