Crystallography Open Database

Information card for entry 7111725

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Structure parameters

Common name	6-KetoMes carbene
Formula	C24 H28 N2 O2
Calculated formula	C24 H28 N2 O2
SMILES	N1(c2c(cc(cc2C)C)C)C(=O)C(C(=O)N(c2c(cc(cc2C)C)C)[C]1)(C)C
Title of publication	Ammonia N–H activation by a N,N′-diamidocarbene
Authors of publication	Hudnall, Todd W.; Moerdyk, Jonathan P.; Bielawski, Christopher W.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	24
Pages of publication	4288 - 4290
a	17.7632 ± 0.0014 Å
b	16.2017 ± 0.0012 Å
c	7.6426 ± 0.0006 Å
α	90°
β	97.686 ± 0.002°
γ	90°
Cell volume	2179.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0701
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111725.cif
180231	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 7/11/17.	7111725.cif
96753	2014-01-29	cif/ Adding structures of 7111724, 7111725, 7111726, 7111727, 7111728 via cif-deposit CGI script.	7111725.cif