Crystallography Open Database

Information card for entry 1503862

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Structure parameters

Formula	C52 H38
Calculated formula	C52 H38
SMILES	c1(c2c(c3c(ccc(c3c(c2c(cc1)c1ccccc1)c1ccc(C)cc1)c1ccccc1)c1ccccc1)c1ccc(C)cc1)c1ccccc1
Title of publication	Convenient synthesis of tetra- and hexaarylanthracenes by means of RuH2(CO)(PPh3)3-catalyzed C-H arylation of anthraquinone with arylboronates.
Authors of publication	Kitazawa, Kentaroh; Kochi, Takuya; Sato, Mitsuo; Kakiuchi, Fumitoshi
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	9
Pages of publication	1951 - 1954
a	14.8 ± 0.006 Å
b	14.463 ± 0.006 Å
c	16.996 ± 0.007 Å
α	90°
β	90.6671 ± 0.0018°
γ	90°
Cell volume	3638 ± 3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503862.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.	1503862.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503862.cif
39150	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503862 via cif-deposit CGI script.	1503862.cif