Crystallography Open Database

Information card for entry 1506181

Preview

Coordinates	1506181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93.95 H22.6 N2 O4 S2.7
Calculated formula	C93.95 H22.6 N2 O4 S2.7
Title of publication	Approaches to open fullerenes: a 1,2,3,4,5,6-hexaadduct of C60.
Authors of publication	Chuang, Shih-Ching; Clemente, Fernando R.; Khan, Saeed I.; Houk, K. N.; Rubin, Yves
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	20
Pages of publication	4525 - 4528
a	53.619 ± 0.008 Å
b	12.3613 ± 0.0018 Å
c	18.615 ± 0.003 Å
α	90°
β	108.317 ± 0.002°
γ	90°
Cell volume	11713 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.178
Residual factor for significantly intense reflections	0.123
Weighted residual factors for significantly intense reflections	0.3062
Weighted residual factors for all reflections included in the refinement	0.335
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506181.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506181.cif
48067	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506181 via cif-deposit CGI script.	1506181.cif