Crystallography Open Database

Information card for entry 7042319

Preview

Coordinates	7042319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H9 Cl2 I N2 S2
Calculated formula	C65 H9 Cl2 I N2 S2
SMILES	[I-](Cl)Cl.N12C34C5([NH+](CC1)CC2)c1c2c6c3c3c7c4c4c8c5c5c1c1c9c2c2c6c6c3c3c%10c7c7c4c4c8c8c5c5c1c1c9c9c2c2c6c3c3c6c%10c7c7c4c4c8c5c5c1c1c9c2c3c2c6c7c4c5c12.S=C=S
Title of publication	Piperazine-functionalized C60 and diiodine or iodine monochloride as components in forming supramolecular assemblies.
Authors of publication	Aghabali, Amineh; Jun, Sharon; Olmstead, Marilyn M.; Balch, Alan L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	11
Pages of publication	3710 - 3715
a	10.1227 ± 0.0017 Å
b	10.5974 ± 0.0018 Å
c	17.488 ± 0.003 Å
α	85.367 ± 0.009°
β	89.39 ± 0.009°
γ	81.389 ± 0.009°
Cell volume	1848.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1019
Residual factor for significantly intense reflections	0.0874
Weighted residual factors for significantly intense reflections	0.218
Weighted residual factors for all reflections included in the refinement	0.2236
Goodness-of-fit parameter for all reflections included in the refinement	1.164
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
195106 (current)	2017-04-05	cif/ Updating files of 7042319, 7042320, 7042321 Original log message: Adding full bibliography for 7042319--7042321.cif.	7042319.cif
193024	2017-03-04	cif/ Adding structures of 7042319, 7042320, 7042321 via cif-deposit CGI script.	7042319.cif