Crystallography Open Database

Information card for entry 7021006

Preview

Coordinates	7021006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O4
Calculated formula	C20 H20 N2 O4
SMILES	C(=O)(OCC)/C(c1ccccc1)=N\N=C(/C(=O)OCC)c1ccccc1
Title of publication	Catalytic cross-coupling of diazo compounds with coinage metal-based catalysts: an experimental and theoretical study.
Authors of publication	Rivilla, Ivan; Sameera, W. M. C.; Alvarez, Eleuterio; Díaz-Requejo, M Mar; Maseras, Feliu; Pérez, Pedro J
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	12
Pages of publication	4132 - 4138
a	8.8616 ± 0.0005 Å
b	11.3859 ± 0.0006 Å
c	9.53 ± 0.0005 Å
α	90°
β	98.222 ± 0.001°
γ	90°
Cell volume	951.67 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0337
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
179915 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/10.	7021006.cif
75550	2013-03-10	cif/ Adding structures of 7021006 via cif-deposit CGI script.	7021006.cif