Crystallography Open Database

Information card for entry 1503947

Preview

Coordinates	1503947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H28 O3
Calculated formula	C40 H28 O3
SMILES	O1C[C@H]2[C@]3(C(=O)c4ccccc4C3=C3[C@]([C@H]2C1)(c1c2c(c(c4cccc3c14)c1ccccc1)c1ccccc1C2=O)C)C.O1C[C@@H]2[C@@]3(C(=O)c4ccccc4C3=C3[C@@]([C@@H]2C1)(c1c2c(c(c4cccc3c14)c1ccccc1)c1ccccc1C2=O)C)C
Title of publication	Synthesis of a C(56)H(40) hydrocarbon bearing a 54-carbon framework of C(60).
Authors of publication	Wang, Kung K.; Wang, Yu-Hsuan; Yang, Hua; Akhmedov, Novruz G.; Petersen, Jeffrey L.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	12
Pages of publication	2527 - 2530
a	14.3259 ± 0.0012 Å
b	10.8416 ± 0.0009 Å
c	18.3401 ± 0.0015 Å
α	90°
β	96.073 ± 0.002°
γ	90°
Cell volume	2832.5 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
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	0.1098
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1777
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 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.	1503947.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503947.cif
39205	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503947 via cif-deposit CGI script.	1503947.cif