Crystallography Open Database

Information card for entry 1503950

Preview

Coordinates	1503950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57.5 H40.5 Cl I2 O
Calculated formula	C56 H37 Cl I2 O
SMILES	IC[C@@H]1[C@@]2([C@@]3(C4C(c5ccccc5C=4Cl)=C3c3ccccc3)c3ccccc3C2=C2c3cccc4c3c(c3c(c4c4ccccc4)c4ccccc4C3=O)[C@@]2([C@@H]1CI)C)C.IC[C@H]1[C@]2([C@]3(C4C(c5ccccc5C=4Cl)=C3c3ccccc3)c3ccccc3C2=C2c3cccc4c3c(c3c(c4c4ccccc4)c4ccccc4C3=O)[C@]2([C@H]1CI)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	32.948 ± 0.003 Å
b	17.014 ± 0.001 Å
c	31.987 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	17931 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1946
Weighted residual factors for all reflections included in the refinement	0.2096
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503950.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503950.cif
39208	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503950 via cif-deposit CGI script.	1503950.cif