Crystallography Open Database

Information card for entry 1508344

Preview

Coordinates	1508344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H29 Cl9 N2 O4.16
Calculated formula	C82 H29 Cl9 N2 O4.155
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O1C(=Nc2ccc(cc2)C(C)(C)C)c2c(C1=Nc1ccc(cc1)C(C)(C)C)c1c3c4C(=O)c5c6C(=O)c7c8C(=O)c9c%10c2c2c1c1c3c3c%11c4c5c4c5c6c7c6c7c8c9c8c9c%10c2c2c1c1c3c3c%11c4c4c5c6c5c6c4c3c3c1c2c9c(c63)c8c75.O
Title of publication	Head-to-Tail and Back-to-Back Dimerization of an Open-Cage Fullerene Derivative through π-π Interaction-Based Self-Assembly.
Authors of publication	Liu, Shuming; Zhang, Qianyan; Yu, Yuming; Gan, Liangbing
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	15
Pages of publication	4002 - 4005
a	13.593 ± 0.003 Å
b	14.451 ± 0.004 Å
c	15.435 ± 0.004 Å
α	105.313 ± 0.005°
β	91.45 ± 0.004°
γ	91.371 ± 0.004°
Cell volume	2921.9 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1013
Residual factor for significantly intense reflections	0.0883
Weighted residual factors for significantly intense reflections	0.2021
Weighted residual factors for all reflections included in the refinement	0.2108
Goodness-of-fit parameter for all reflections included in the refinement	1.166
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
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.	1508344.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508344.cif
66325	2012-09-09	cif/ Adding structures of 1508344 via cif-deposit CGI script.	1508344.cif