Crystallography Open Database

Information card for entry 1507464

Preview

Coordinates	1507464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22
Calculated formula	C30 H22
SMILES	C(#CC=C(c1ccccc1)c1ccccc1)C=C(c1ccccc1)c1ccccc1
Title of publication	Increased Activity of in Situ Catalysts for Alkyne Metathesis
Authors of publication	Brizius, Glen; Bunz, Uwe H. F.
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	17
Pages of publication	2829
a	10.9686 ± 0.0009 Å
b	5.7792 ± 0.0005 Å
c	16.9883 ± 0.0014 Å
α	90°
β	101.516 ± 0.002°
γ	90°
Cell volume	1055.21 ± 0.15 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 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 all reflections	0.0434
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	1507464.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507464.cif
53985	2012-04-20	cif/ Adding structures of 1507464 via cif-deposit CGI script.	1507464.cif