Crystallography Open Database

Information card for entry 4110038

Preview

Coordinates	4110038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H70
Calculated formula	C70 H70
Title of publication	Synthesis, Structure, and Isomerization of Decapentynylcorannulene: Enediyne Cyclization/Interconversion of C40R10 Isomers
Authors of publication	Tomoharu Hayama; Yao-Ting Wu; Anthony Linden; Kim K. Baldridge; Jay S. Siegel
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12612 - 12613
a	35.385 ± 0.001 Å
b	19.86 ± 0.001 Å
c	22.686 ± 0.001 Å
α	90°
β	96.436 ± 0.001°
γ	90°
Cell volume	15842 ± 1.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	2
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	0.1493
Residual factor for significantly intense reflections	0.1242
Weighted residual factors for significantly intense reflections	0.3547
Weighted residual factors for all reflections included in the refinement	0.3785
Goodness-of-fit parameter for all reflections included in the refinement	2.031
Diffraction radiation wavelength	0.775 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178871 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/00.	4110038.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110038.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110038.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110038.cif