Crystallography Open Database

Information card for entry 7039481

Preview

Coordinates	7039481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 B F4 N6 Rh
Calculated formula	C31 H36 B F4 N6 Rh
SMILES	[Rh]123456(c7c([n+](nn7c7c1cccc7)C)CCCc1c2[n+](nn1C)c1ccccc1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.[B](F)(F)(F)[F-]
Title of publication	Versatile bonding and coordination modes of ditriazolylidene ligands in rhodium(iii) and iridium(iii) complexes.
Authors of publication	Farrell, Kevin; Müller-Bunz, Helge; Albrecht, Martin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	40
Pages of publication	15859 - 15871
a	15.4355 ± 0.0001 Å
b	16.3463 ± 0.0001 Å
c	23.5226 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5935.07 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0616
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
188216 (current)	2016-11-08	cif/ Updating files of 7039479, 7039480, 7039481, 7039482 Original log message: Adding full bibliography for 7039479--7039482.cif.	7039481.cif
183388	2016-06-11	cif/ Adding structures of 7039479, 7039480, 7039481, 7039482 via cif-deposit CGI script.	7039481.cif