Crystallography Open Database

Information card for entry 1515998

Preview

Coordinates	1515998.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[C34H37CoN5P2]2[BF4]
Formula	C34 H37 B2 Co F8 N5 P2
Calculated formula	C34 H37 B2 Co F8 N5 P2
SMILES	c1ccccc1[P]12CN(c3ccccc3)C[P](c3ccccc3)(CN(c3ccccc3)C1)[Co]2([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Hydrogen production using cobalt-based molecular catalysts containing a proton relay in the second coordination sphere
Authors of publication	Jacobsen, George M.; Yang, Jenny Y.; Twamley, Brendan; Wilson, Aaron D.; Bullock, R. Morris; Rakowski DuBois, M.; DuBois, Daniel L.
Journal of publication	Energy & Environmental Science
Year of publication	2008
Journal volume	1
Journal issue	1
Pages of publication	167
a	10.0584 ± 0.0004 Å
b	20.1715 ± 0.0007 Å
c	17.605 ± 0.0006 Å
α	90°
β	93.102 ± 0.001°
γ	90°
Cell volume	3566.7 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
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	0.0449
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515998.cif
113068	2014-05-08	cif/ Adding structures of 1515997, 1515998 via cif-deposit CGI script.	1515998.cif