Crystallography Open Database

Information card for entry 4078156

Preview

Coordinates	4078156.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MAAC
Formula	C31.5 H48 N2 O
Calculated formula	C24 H30 N2 O
SMILES	N1([C]N(CC(C1=O)(C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Tuning the Electronic Properties of Carbenes: A Systematic Comparison of Neighboring Amino versus Amido Groups
Authors of publication	Blake, Garrett A.; Moerdyk, Jonathan P.; Bielawski, Christopher W.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	3373
a	33.59 ± 0.003 Å
b	33.59 ± 0.003 Å
c	13.3249 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	13020 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.1299
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	0.885
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4078156.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078156.cif
57731	2012-05-18	cif/ Adding structures of 4078156, 4078157, 4078158 via cif-deposit CGI script.	4078156.cif