Crystallography Open Database

Information card for entry 1505239

Preview

Coordinates	1505239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H66
Calculated formula	C82 H66
SMILES	CC(c1cc2ccc3c4c2c(c1)ccc4c1c3c(c2ccccc2)c2c(c1c1ccccc1)c(c1ccccc1)c1c(c3ccc4c5c3c1ccc5cc(c4)C(C)(C)C)c2c1ccccc1)(C)C.Cc1ccccc1.Cc1ccccc1
Title of publication	Singlet biradical character of phenalenyl-based Kekulé hydrocarbon with naphthoquinoid structure.
Authors of publication	Kubo, Takashi; Shimizu, Akihiro; Uruichi, Mikio; Yakushi, Kyuya; Nakano, Masayoshi; Shiomi, Daisuke; Sato, Kazunobu; Takui, Takeji; Morita, Yasushi; Nakasuji, Kazuhiro
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	1
Pages of publication	81 - 84
a	16.109 ± 0.007 Å
b	9.036 ± 0.003 Å
c	19.383 ± 0.008 Å
α	90 ± 0.007°
β	94.544 ± 0.007°
γ	90 ± 0.007°
Cell volume	2812.5 ± 1.9 Å³
Cell temperature	150.1 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 significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
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.	1505239.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505239.cif
45445	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505239 via cif-deposit CGI script.	1505239.cif