Crystallography Open Database

Information card for entry 1503948

Preview

Coordinates	1503948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H28 I2 O2
Calculated formula	C40 H28 I2 O2
SMILES	IC[C@@H]1[C@]2(C(=C3[C@@]([C@@H]1CI)(C(=O)c1ccccc31)C)c1cccc3c(c4c5ccccc5C(=O)c4c2c13)c1ccccc1)C.IC[C@H]1[C@@]2(C(=C3[C@]([C@H]1CI)(C(=O)c1ccccc31)C)c1cccc3c(c4c5ccccc5C(=O)c4c2c13)c1ccccc1)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	11.0096 ± 0.0009 Å
b	11.961 ± 0.001 Å
c	23.52 ± 0.002 Å
α	90°
β	96.074 ± 0.001°
γ	90°
Cell volume	3079.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	1503948.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503948.cif
39206	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503948 via cif-deposit CGI script.	1503948.cif