Crystallography Open Database

Information card for entry 7111728

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Structure parameters

Common name	6-KetoMes-ether-dimer
Formula	C55 H66 N4 O5
Calculated formula	C55 H66 N4 O5
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	13.884 ± 0.003 Å
b	15.417 ± 0.003 Å
c	24.502 ± 0.005 Å
α	90°
β	99.35 ± 0.03°
γ	90°
Cell volume	5175 ± 1.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.2052
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.1618
Weighted residual factors for all reflections included in the refinement	0.1888
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
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.	7111728.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.	7111728.cif
96753	2014-01-29	cif/ Adding structures of 7111724, 7111725, 7111726, 7111727, 7111728 via cif-deposit CGI script.	7111728.cif