Crystallography Open Database

Information card for entry 4025992

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Structure parameters

Common name	3-Phenyl-4-phenylethynyl-1,2-cyclobutenedione
Formula	C18 H10 O2
Calculated formula	C18 H10 O2
SMILES	C1(=C(c2ccccc2)C(=O)C1=O)C#Cc1ccccc1
Title of publication	Reactive Iron Carbonyl Reagents via Reaction of Metal Alkoxides with Fe(CO)5 or Fe2(CO)9: Synthesis of Cyclobutenediones via Double Carbonylation of Alkynes
Authors of publication	Mallesh Beesu; Mariappan Periasamy
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	543 - 549
a	11.7943 ± 0.0008 Å
b	15.034 ± 0.0011 Å
c	7.5926 ± 0.0005 Å
α	90°
β	97.664 ± 0.001°
γ	90°
Cell volume	1334.26 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.079
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4025992.cif
178438	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59.	4025992.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025992.cif
37401	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025992 via cif-deposit CGI script.	4025992.cif