Crystallography Open Database

Information card for entry 1519706

1519705 << 1519706 >> 1519707

Preview

Coordinates	1519706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H36 Br P2 Pd
Calculated formula	C25 H36 Br P2 Pd
SMILES	[Pd]12(=C(c3c([P]2(C(C)C)C(C)C)cccc3)c2c([P]1(C(C)C)C(C)C)cccc2)Br
Title of publication	Palladium carbene complexes as persistent radicals
Authors of publication	Comanescu, C. C.; Vyushkova, M.; Iluc, V. M.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	8
Pages of publication	4570
a	12.5686 ± 0.0012 Å
b	13.9781 ± 0.0013 Å
c	14.9939 ± 0.0014 Å
α	90°
β	97.33 ± 0.0018°
γ	90°
Cell volume	2612.7 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0375
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0542
Weighted residual factors for all reflections included in the refinement	0.0569
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519706.cif
153082	2015-08-08	cif/ Updating files of 1519705, 1519706, 1519707, 1519708, 1519709, 1519710, 1519711, 1519712, 1519713 Original log message: Adding full bibliography for 1519705--1519713.cif.	1519706.cif
136929	2015-05-19	cif/ Adding structures of 1519705, 1519706, 1519707, 1519708, 1519709, 1519710, 1519711, 1519712, 1519713 via cif-deposit CGI script.	1519706.cif