Crystallography Open Database

Information card for entry 1515105

Preview

Coordinates	1515105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H52 F6 N8 Ni O6 S2
Calculated formula	C68 H52 F6 N8 Ni O6 S2
SMILES	[Ni]123=C4N5C(=C(c6ccccc6)N4CCN4C=2N(C(=C4c2ccccc2)c2ccccc2)CN2C=3N(C(=C2c2ccccc2)c2ccccc2)CCN2C=1N(C(=C2c1ccccc1)c1ccccc1)C5)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Exploiting a dimeric silver transmetallating reagent to synthesize macrocyclic tetracarbene complexes
Authors of publication	Lu, Zheng; Cramer, S. Alan; Jenkins, David M.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	3081
a	17.1544 ± 0.0005 Å
b	28.6906 ± 0.0009 Å
c	29.7309 ± 0.0009 Å
α	90°
β	104.592 ± 0.001°
γ	90°
Cell volume	14160.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1122
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1734
Weighted residual factors for all reflections included in the refinement	0.1901
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515105.cif
110865	2014-04-20	cif/ Adding structures of 1515096, 1515097, 1515098, 1515099, 1515100, 1515101, 1515102, 1515103, 1515104, 1515105, 1515106, 1515107 via cif-deposit CGI script.	1515105.cif