Crystallography Open Database

Information card for entry 1515074

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Structure parameters

Formula	C48 H32
Calculated formula	C48 H32
SMILES	c1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(c3ccc(c4ccc(c5ccc2cc5)cc4)cc3)cc1
Title of publication	Gram-scale synthesis and crystal structures of [8]- and [10]CPP, and the solid-state structure of C60@[10]CPP
Authors of publication	Xia, Jianlong; Bacon, Jeffrey W.; Jasti, Ramesh
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	3018
a	12.9325 ± 0.0002 Å
b	8.0103 ± 0.0001 Å
c	19.3676 ± 0.0003 Å
α	90°
β	105.363 ± 0.001°
γ	90°
Cell volume	1934.66 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
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	0.0432
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515074.cif
176729	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.	1515074.cif
110860	2014-04-20	cif/ Adding structures of 1515074, 1515075, 1515076 via cif-deposit CGI script.	1515074.cif