Crystallography Open Database

Information card for entry 4026194

Preview

Coordinates	4026194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H8 Cl3 N O
Calculated formula	C70 H8 Cl3 N O
Title of publication	Deoxygenation of Some α-Dicarbonyl Compounds by Tris(diethylamino)phosphine in the Presence of Fullerene C60
Authors of publication	Irina P. Romanova; Andrey V. Bogdanov; Vladimir F. Mironov; Gulnara R. Shaikhutdinova; Olga A. Larionova; Shamil K. Latypov; Alsu A. Balandina; Dmitry G. Yakhvarov; Aidar T. Gubaidullin; Alina F. Saifina; Oleg G. Sinyashin
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	2548 - 2557
a	10.1957 ± 0.0011 Å
b	19.914 ± 0.002 Å
c	18.513 ± 0.002 Å
α	90°
β	91.457 ± 0.001°
γ	90°
Cell volume	3757.6 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0949
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178440 (current)	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 4/02/61.	4026194.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026194.cif
38544	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026194 via cif-deposit CGI script.	4026194.cif