Crystallography Open Database

Information card for entry 1543451

Preview

Coordinates	1543451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H25 B F4 Ni
Calculated formula	C33 H25 B F4 Ni
SMILES	[Ni]1234567([cH]8[cH]4[cH]3[cH]2[cH]18)[C]1(=[C]5([C]6(=[C]71c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
Title of publication	Electronic Spectra of the Tetraphenylcyclobutadienecyclopentadienylnickel(II) Cation and Radical.
Authors of publication	Craig, Peter R.; Havlas, Zdeněk; Trujillo, Marianela; Rempala, Pawel; Kirby, James P.; Miller, John R.; Noll, Bruce C.; Michl, Josef
Journal of publication	The journal of physical chemistry. A
Year of publication	2016
Journal volume	120
Journal issue	20
Pages of publication	3456 - 3462
a	10.2168 ± 0.0002 Å
b	8.9068 ± 0.0001 Å
c	14.1388 ± 0.0002 Å
α	90°
β	96.912 ± 0.001°
γ	90°
Cell volume	1277.27 ± 0.03 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
183547 (current)	2016-06-16	cif/ Adding structures of 1543451 via cif-deposit CGI script.	1543451.cif