Crystallography Open Database

Information card for entry 4086151

Preview

Coordinates	4086151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H60 Mo N12
Calculated formula	C33 H60 Mo N12
SMILES	C1(N(C(=C(N1C(C)C)C)C)C(C)C)=[Mo]([N]#N)([N]#N)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)[N]#N
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	12.167 ± 0.004 Å
b	14.734 ± 0.004 Å
c	20.615 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3695.6 ± 1.9 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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