Crystallography Open Database

Information card for entry 4086149

Preview

Coordinates	4086149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H80 Mo N12 O2
Calculated formula	C44 H64 Mo N12 O2
SMILES	[Mo]([N]#N)([N]#N)(=C1N(CC)C(C)=C(N1CC)C)(=C1N(CC)C(C)=C(N1CC)C)(=C1N(CC)C(C)=C(N1CC)C)=C1N(CC)C(C)=C(N1CC)C.O1CCCC1.O1CCCC1
Title of publication	Synthesis and Protonation of N-Heterocyclic-Carbene-Supported Dinitrogen Complexes of Molybdenum(0)
Authors of publication	Ohki, Yasuhiro; Aoyagi, Keiya; Seino, Hidetake
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	13
Pages of publication	3414
a	13.033 ± 0.004 Å
b	14.194 ± 0.004 Å
c	27 ± 0.008 Å
α	90°
β	101.856 ± 0.004°
γ	90°
Cell volume	4888 ± 3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
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	0.6078
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.8525
Weighted residual factors for all reflections included in the refinement	0.1815
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
152772 (current)	2015-08-05	cif/ Adding structures of 4086148, 4086149, 4086150, 4086151 via cif-deposit CGI script.	4086149.cif