Crystallography Open Database

Information card for entry 4336784

Preview

Coordinates	4336784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H39 Br F6 N3 Ni P
Calculated formula	C18 H39 Br F6 N3 Ni P
SMILES	Br[Ni]12[N]3(C(C)(C)C)CC[N]2(CC[N]1(CC3)C(C)(C)C)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	1,4,7-Triazacyclononane Ligands Bearing Tertiary Alkyl Nitrogen Substituents
Authors of publication	Arumugam Thangavel; Marika Wieliczko; John Bacsa; Christopher C. Scarborough
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13282 - 13287
a	11.036 ± 0.002 Å
b	15.393 ± 0.003 Å
c	14.484 ± 0.003 Å
α	90°
β	95.491 ± 0.002°
γ	90°
Cell volume	2449.2 ± 0.8 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0631
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
179470 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/67.	4336784.cif
102801	2014-02-22	cif/ Adding structures of 4336784 via cif-deposit CGI script.	4336784.cif