Crystallography Open Database

Information card for entry 7104041

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Structure parameters

Formula	C39 H59 Mo N3
Calculated formula	C39 H59 Mo N3
SMILES	c1(cc(cc(c1)C)C)N(C(C)(C)C)[Mo](#CCC)(N(c1cc(cc(c1)C)C)C(C)(C)C)N(c1cc(cc(c1)C)C)C(C)(C)C
Title of publication	A reductive recycle strategy for the facile synthesis of molybdenum(VI) alkylidyne catalysts for alkyne metathesis
Authors of publication	Zhang, Wei; Kraft, Stefan; Moore, Jeffrey S.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	7
Pages of publication	832 - 833
a	19.144 ± 0.01 Å
b	10.513 ± 0.006 Å
c	19.324 ± 0.011 Å
α	90°
β	104.075 ± 0.009°
γ	90°
Cell volume	3772 ± 4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0453
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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