Crystallography Open Database

Information card for entry 1515112

Preview

Coordinates	1515112.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SIMesBr2
Formula	C22.5 H27.5 Br2 Cl4.5 N2
Calculated formula	C22.5 H27.5 Br2 Cl4.5 N2
SMILES	BrC1=[N+](CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Br-].ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Homonuclear bond activation using a stable N,N′-diamidocarbene
Authors of publication	Wiggins, Kelly M.; Moerdyk, Jonathan P.; Bielawski, Christopher W.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	2986
a	28.784 ± 0.003 Å
b	28.621 ± 0.003 Å
c	13.801 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	11370 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0885
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1514
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71075 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.	1515112.cif
129076	2014-12-26	Fixing formulae and Z values for several entries	1515112.cif
110867	2014-04-20	cif/ Adding structures of 1515110, 1515111, 1515112, 1515113, 1515114, 1515115, 1515116 via cif-deposit CGI script.	1515112.cif