Crystallography Open Database

Information card for entry 4088135

Preview

Coordinates	4088135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 B2 F8 N5 Pd
Calculated formula	C21 H19 B2 F8 N5 Pd
SMILES	[Pd]1(c2n3c([n+](c2)C)c(c2ccccc2)cc2ccc[n]1c32)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Oxidative Route to Abnormal NHC Compounds from Singly Bonded [M‒M] (M = Ru, Rh, Pd) Precursors
Authors of publication	Saha, Sayantani; Daw, Prosenjit; Bera, Jitendra K.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	23
Pages of publication	5509
a	14.4185 ± 0.0008 Å
b	6.7033 ± 0.0004 Å
c	24.6686 ± 0.0014 Å
α	90°
β	95.862 ± 0.001°
γ	90°
Cell volume	2371.8 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
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	0.0552
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.219
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
237303 (current)	2019-11-24	cif/ Adding structures of 4088131, 4088132, 4088133, 4088134, 4088135 via cif-deposit CGI script.	4088135.cif