Crystallography Open Database

Information card for entry 7113502

Preview

Coordinates	7113502.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	fullerene-C60 bromoform solvate
Chemical name	buckminsterfullerene-C60 bromoform
Formula	C61 H Br3
Calculated formula	C61 H Br3
Title of publication	Characterisation of a new 1:1 (C60)(CHBr3) intercalation complex
Authors of publication	Hardie, Michaele J.; Torrens, Ralph; Raston, Colin L.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	15
Pages of publication	1854 - 1855
a	16.3823 ± 0.0007 Å
b	19.1959 ± 0.001 Å
c	10.0603 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3163.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.183
Residual factor for significantly intense reflections	0.137
Weighted residual factors for significantly intense reflections	0.3356
Weighted residual factors for all reflections included in the refinement	0.3795
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103805
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
210453 (current)	2018-09-05	cif/7/ Updating bibliography in entries 7103805, 7113502. Marking entry 7113502 as a duplicate of entry 7103805.	7113502.cif
180249	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35.	7113502.cif
115095	2014-06-02	cif/ Adding structures of 7113502 via cif-deposit CGI script.	7113502.cif