Crystallography Open Database

Information card for entry 7039479

Preview

Coordinates	7039479.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H44 Cl2 I N12 Rh
Calculated formula	C42 H42 I N12 Rh
SMILES	[Rh]1234(c5n(c6c1cccc6)n[n+](C)c5CCCc1c2[n+](nn1C)c1ccccc1)c1n(c2c3cccc2)n[n+](C)c1CCCc1c4[n+](nn1C)c1ccccc1.[I-]
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	19.4324 ± 0.0003 Å
b	11.1984 ± 0.0002 Å
c	20.9143 ± 0.0003 Å
α	90°
β	107.72 ± 0.002°
γ	90°
Cell volume	4335.27 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0547
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7039479.cif
183388	2016-06-11	cif/ Adding structures of 7039479, 7039480, 7039481, 7039482 via cif-deposit CGI script.	7039479.cif