Crystallography Open Database

Information card for entry 1507389

Preview

Coordinates	1507389.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(C60)2(6,13-diphenylpentacene).4.5CS2
Formula	C158.5 H22 S9
Calculated formula	C158.5 H22 S9
Title of publication	Fullerene-acene chemistry: single-crystal X-ray structures for a [60]fullerene-pentacene monoadduct and a cis-bis[60]fullerene adduct of 6,13-diphenylpentacene.
Authors of publication	Miller, Glen P.; Briggs, Jonathan; Mack, James; Lord, Pamela A.; Olmstead, Marilyn M.; Balch, Alan L.
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	22
Pages of publication	4199 - 4202
a	33.0398 ± 0.0013 Å
b	14.669 ± 0.0006 Å
c	19.9868 ± 0.0008 Å
α	90°
β	103.814 ± 0.001°
γ	90°
Cell volume	9406.6 ± 0.7 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1441
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.224
Weighted residual factors for all reflections included in the refinement	0.2558
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507389.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507389.cif
53883	2012-04-20	cif/ Adding structures of 1507389, 1507390 via cif-deposit CGI script.	1507389.cif