Crystallography Open Database

Information card for entry 7113824

Preview

Coordinates	7113824.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dichlorobis(dimethylphenylphosphine)(1,3,4-triphenyl-1,2,4-triazol-5-ylidene) nitridorhenium(V)
Formula	C36 H37 Cl2 N4 P2 Re
Calculated formula	C36 H37 Cl2 N4 P2 Re
SMILES	[Re](#N)(Cl)(Cl)(=C1N(C(=NN1c1ccccc1)c1ccccc1)c1ccccc1)([P](c1ccccc1)(C)C)[P](c1ccccc1)(C)C
Title of publication	Stable nitridorhenium(V) complexes with an N-heterocyclic carbene
Authors of publication	Braband, Henrik; Abram, Ulrich
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	19
Pages of publication	2436 - 2437
a	10.825 ± 0.002 Å
b	31.595 ± 0.003 Å
c	11.319 ± 0.003 Å
α	90°
β	113.48 ± 0.01°
γ	90°
Cell volume	3550.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1725
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104815
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210586 (current)	2018-09-08	cif/7/ Updating bibliography in entries 7104815-7104816, 7113824-7113825. Marking entries 7113824-7113825 as duplicates of entries 7104815-7104816.	7113824.cif
180252	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/38.	7113824.cif
115296	2014-06-02	cif/ Adding structures of 7113824, 7113825 via cif-deposit CGI script.	7113824.cif