Crystallography Open Database

Information card for entry 1506567

Preview

Coordinates	1506567.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Nanochloroazatriquinacene - C70
Formula	C79 Cl9 N
Calculated formula	C79 Cl9 N
SMILES	ClC1=C(Cl)C2(Cl)N3C(Cl)(C(=C2Cl)Cl)C(=C(Cl)C13Cl)Cl.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%10c%11c5c5c%11c7c4c4c7c8c3c3c8c9c2c2c1c6c1c(c82)c(c73)c(c%114)c1c%105
Title of publication	Interaction of fullerenes with the concave surfaces of perchloroazatriquinacene.
Authors of publication	Pham, David; Cerón Bertran, Jordi; Olmstead, Marilyn M.; Mascal, Mark; Balch, Alan L.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	14
Pages of publication	2805 - 2808
a	16.844 ± 0.003 Å
b	19.929 ± 0.004 Å
c	26.869 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	9019 ± 3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506567.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506567.cif
50410	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506567 via cif-deposit CGI script.	1506567.cif