Crystallography Open Database

Information card for entry 4511935

4511934 << 4511935 >> 4511936

Preview

Coordinates	4511935.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2C60 . 2.46CS2/0.54I2
Formula	C122.46 I1.09 S4.91
Calculated formula	C122.458 I1.0844 S4.9156
Title of publication	Incorporation of the Similarly Sized Molecules, Diiodine and Carbon Disulfide, into Cocrystals Formed with the Fullerenes, C60or C70
Authors of publication	Ghiassi, Kamran B.; Bowles, Faye L.; Chen, Susanne Y.; Olmstead, Marilyn M.; Balch, Alan L.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	10
Pages of publication	5131
a	9.8819 ± 0.0004 Å
b	24.9614 ± 0.0009 Å
c	25.3649 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	6256.7 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0449
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179666 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19.	4511935.cif
124643	2014-10-06	cif/ Updating files of 4511935, 4511936, 4511937, 4511938 Original log message: Adding full bibliography for 4511935--4511938.cif.	4511935.cif
123215	2014-09-07	cif/ Adding structures of 4511935 via cif-deposit CGI script.	4511935.cif