Crystallography Open Database

Information card for entry 7028967

Preview

Coordinates	7028967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Cl N3
Calculated formula	C12 H16 Cl N3
SMILES	c1c[n+](nn1c1c(C)cc(C)cc1C)C.[Cl-]
Title of publication	Synthesis and catalytic alcohol oxidation and ketone transfer hydrogenation activity of donor-functionalized mesoionic triazolylidene ruthenium(ii) complexes.
Authors of publication	Delgado-Rebollo, Manuela; Canseco-Gonzalez, Daniel; Hollering, Manuela; Mueller-Bunz, Helge; Albrecht, Martin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	11
Pages of publication	4462 - 4473
a	6.3174 ± 0.0002 Å
b	19.8791 ± 0.0006 Å
c	9.8572 ± 0.0003 Å
α	90°
β	91.123 ± 0.004°
γ	90°
Cell volume	1237.67 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
179995 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/89.	7028967.cif
105470	2014-03-12	cif/ Adding structures of 7028964, 7028965, 7028966, 7028967 via cif-deposit CGI script.	7028967.cif