Crystallography Open Database

Information card for entry 4511938

4511937 << 4511938 >> 4511939

Preview

Coordinates	4511938.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	c70 . 0.85 I2 . 0.15 CS2
Formula	C70.15 I1.7 S0.3
Calculated formula	C70.15 I1.7 S0.3
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	11.0939 ± 0.0012 Å
b	21.932 ± 0.002 Å
c	14.0954 ± 0.0016 Å
α	90°
β	90.106 ± 0.002°
γ	90°
Cell volume	3429.6 ± 0.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0198
Residual factor for significantly intense reflections	0.0184
Weighted residual factors for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.0476
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4511938.cif
124643	2014-10-06	cif/ Updating files of 4511935, 4511936, 4511937, 4511938 Original log message: Adding full bibliography for 4511935--4511938.cif.	4511938.cif
123219	2014-09-07	cif/ Adding structures of 4511938 via cif-deposit CGI script.	4511938.cif