Crystallography Open Database

Information card for entry 1515110

Preview

Coordinates	1515110.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DACBr2
Formula	C25 H29 Br2 Cl3 N2 O2
Calculated formula	C25 H29 Br2 Cl3 N2 O2
SMILES	[Br-].ClC(Cl)Cl.[N+]1(=C(Br)N(C(=O)C(C1=O)(C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
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	8.6872 ± 0.0008 Å
b	24.892 ± 0.002 Å
c	12.6503 ± 0.0012 Å
α	90°
β	92.44 ± 0.002°
γ	90°
Cell volume	2733 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0468
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0861
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.	1515110.cif
110867	2014-04-20	cif/ Adding structures of 1515110, 1515111, 1515112, 1515113, 1515114, 1515115, 1515116 via cif-deposit CGI script.	1515110.cif